acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide

C60H109Br3N4O14 — CID 161422839

IUPACacetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide
SMILESBr.Br.C.C.C.C.C.C.CC=O.COC(=O)C1=C(N[C@H](C)c2ccccc2)CCOC1.COC(=O)[C@H]1COCCC1N[C@@H](C)c1ccccc1.COC(=O)[C@H]1COCC[C@H]1N.COC(=O)[C@H]1COCC[C@H]1N[C@H](C)c1ccccc1.OBr.[H][H].[H][H]
InChIInChI=1S/2C15H21NO3.C15H19NO3.C7H13NO3.C2H4O.6CH4.BrHO.2BrH.2H2/c3*1-11(12-6-4-3-5-7-12)16-14-8-9-19-10-13(14)15(17)18-2;1-10-7(9)5-4-11-3-2-6(5)8;1-2-3;;;;;;;1-2;;;;/h2*3-7,11,13-14,16H,8-10H2,1-2H3;3-7,11,16H,8-10H2,1-2H3;5-6H,2-4,8H2,1H3;2H,1H3;6*1H4;2H;4*1H/t11-,13+,14-;11-,13-,14?;11-;5-,6+;;;;;;;;;;;;/m1010............/s1
InChIKeyDYWIDSSCCSYNCS-CBXVVQDCSA-N
MW1350.26 g/mol
LogP11.50
Rot. Bonds13

About acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide

acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide (PubChem CID 161422839) has the molecular formula C60H109Br3N4O14 and a molecular weight of 1350.26 g/mol. Its IUPAC name is acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide.

Molecular Properties

Compound Nameacetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide
PubChem CID161422839
Molecular FormulaC60H109Br3N4O14
Molecular Weight1350.26 g/mol
Exact Mass1346.55
IUPAC Nameacetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide
SMILESBr.Br.C.C.C.C.C.C.CC=O.COC(=O)C1=C(N[C@H](C)c2ccccc2)CCOC1.COC(=O)[C@H]1COCCC1N[C@@H](C)c1ccccc1.COC(=O)[C@H]1COCC[C@H]1N.COC(=O)[C@H]1COCC[C@H]1N[C@H](C)c1ccccc1.OBr.[H][H].[H][H]
InChIInChI=1S/2C15H21NO3.C15H19NO3.C7H13NO3.C2H4O.6CH4.BrHO.2BrH.2H2/c3*1-11(12-6-4-3-5-7-12)16-14-8-9-19-10-13(14)15(17)18-2;1-10-7(9)5-4-11-3-2-6(5)8;1-2-3;;;;;;;1-2;;;;/h2*3-7,11,13-14,16H,8-10H2,1-2H3;3-7,11,16H,8-10H2,1-2H3;5-6H,2-4,8H2,1H3;2H,1H3;6*1H4;2H;4*1H/t11-,13+,14-;11-,13-,14?;11-;5-,6+;;;;;;;;;;;;/m1010............/s1
InChIKeyDYWIDSSCCSYNCS-CBXVVQDCSA-N
XLogP11.50
TPSA241.53 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001350.26
LogP ≤ 511.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane
CID 158509744
ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
CID 86708998
methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride
CID 86346362
(3S,4S)-3-methoxy-N-[(1S)-1-phenylethyl]oxan-4-amine
CID 58035147
methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 20747812
4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid
CID 175965674
methyl 4-(methylamino)oxane-3-carboxylate
CID 83846285
trans-(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 11020794
trans-(1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 10933381
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527
cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate
CID 159534838
2-(1-phenylethylamino)cyclopentene-1-carboxylic acid
CID 22601904

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide?
The IUPAC name of acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide (CID 161422839) is acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide.
What is the SMILES notation for acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide?
The canonical SMILES for acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide is Br.Br.C.C.C.C.C.C.CC=O.COC(=O)C1=C(N[C@H](C)c2ccccc2)CCOC1.COC(=O)[C@H]1COCCC1N[C@@H](C)c1ccccc1.COC(=O)[C@H]1COCC[C@H]1N.COC(=O)[C@H]1COCC[C@H]1N[C@H](C)c1ccccc1.OBr.[H][H].[H][H].
What is the InChIKey of acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide?
The InChIKey is DYWIDSSCCSYNCS-CBXVVQDCSA-N. The full InChI is InChI=1S/2C15H21NO3.C15H19NO3.C7H13NO3.C2H4O.6CH4.BrHO.2BrH.2H2/c3*1-11(12-6-4-3-5-7-12)16-14-8-9-19-10-13(14)15(17)18-2;1-10-7(9)5-4-11-3-2-6(5)8;1-2-3;;;;;;;1-2;;;;/h2*3-7,11,13-14,16H,8-10H2,1-2H3;3-7,11,16H,8-10H2,1-2H3;5-6H,2-4,8H2,1H3;2H,1H3;6*1H4;2H;4*1H/t11-,13+,14-;11-,13-,14?;11-;5-,6+;;;;;;;;;;;;/m1010............/s1.
What are the key properties of acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide?
acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide has a molecular weight of 1350.26 g/mol, XLogP of 11.50, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide is sourced from PubChem (CID 161422839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).