methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate

C16H18N2O6 — CID 46834214

IUPACmethyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2ccccc2[C@H]1[C@@H](CCC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C16H18N2O6/c1-9(19)7-8-11(18(21)22)13-10-5-3-4-6-12(10)24-15(17)14(13)16(20)23-2/h3-6,11,13H,7-8,17H2,1-2H3/t11-,13+/m1/s1
InChIKeyRQEFBQOUKRPMGL-YPMHNXCESA-N
MW334.33 g/mol
LogP1.52
Rot. Bonds6

About methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate

methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate (PubChem CID 46834214) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate
PubChem CID46834214
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Namemethyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2ccccc2[C@H]1[C@@H](CCC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C16H18N2O6/c1-9(19)7-8-11(18(21)22)13-10-5-3-4-6-12(10)24-15(17)14(13)16(20)23-2/h3-6,11,13H,7-8,17H2,1-2H3/t11-,13+/m1/s1
InChIKeyRQEFBQOUKRPMGL-YPMHNXCESA-N
XLogP1.52
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate 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

methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate
CID 131976504
ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate
CID 6923286
methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate
CID 14568475
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
CID 12676138
3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid
CID 45357103
methyl 2-(9H-xanthen-9-yl)benzoate
CID 19816670
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 66920903
methyl 2-amino-4-(2-methoxyphenyl)-6-methyl-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 23475784
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate?
The IUPAC name of methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate (CID 46834214) is methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate?
The canonical SMILES for methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate is COC(=O)C1=C(N)Oc2ccccc2[C@H]1[C@@H](CCC(C)=O)[N+](=O)[O-].
What is the InChIKey of methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate?
The InChIKey is RQEFBQOUKRPMGL-YPMHNXCESA-N. The full InChI is InChI=1S/C16H18N2O6/c1-9(19)7-8-11(18(21)22)13-10-5-3-4-6-12(10)24-15(17)14(13)16(20)23-2/h3-6,11,13H,7-8,17H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate?
methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate is sourced from PubChem (CID 46834214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).