methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

C16H21BrN2O4 — CID 169080766

IUPACmethyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESCC[C@H](Br)C(=O)Nc1ccc(C(=O)OC)cc1NC[C@@H]1CCO1
InChIInChI=1S/C16H21BrN2O4/c1-3-12(17)15(20)19-13-5-4-10(16(21)22-2)8-14(13)18-9-11-6-7-23-11/h4-5,8,11-12,18H,3,6-7,9H2,1-2H3,(H,19,20)/t11-,12-/m0/s1
InChIKeyLXJIOPDQMLFIOT-RYUDHWBXSA-N
MW385.26 g/mol
LogP2.79
Rot. Bonds7

About methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (PubChem CID 169080766) has the molecular formula C16H21BrN2O4 and a molecular weight of 385.26 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
PubChem CID169080766
Molecular FormulaC16H21BrN2O4
Molecular Weight385.26 g/mol
Exact Mass384.07
IUPAC Namemethyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESCC[C@H](Br)C(=O)Nc1ccc(C(=O)OC)cc1NC[C@@H]1CCO1
InChIInChI=1S/C16H21BrN2O4/c1-3-12(17)15(20)19-13-5-4-10(16(21)22-2)8-14(13)18-9-11-6-7-23-11/h4-5,8,11-12,18H,3,6-7,9H2,1-2H3,(H,19,20)/t11-,12-/m0/s1
InChIKeyLXJIOPDQMLFIOT-RYUDHWBXSA-N
XLogP2.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate with MolForge

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Related Compounds

methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate
CID 108744856
tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate
CID 175442621
methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 166136555
tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155090490
methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate
CID 110706569
tert-butyl 6-[2-[4-methoxycarbonyl-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 177224319
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate
CID 114401093
methyl 4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrosobenzoate
CID 138466067
(2R)-2-bromo-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 94882952

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (CID 169080766) is methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is CC[C@H](Br)C(=O)Nc1ccc(C(=O)OC)cc1NC[C@@H]1CCO1.
What is the InChIKey of methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The InChIKey is LXJIOPDQMLFIOT-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21BrN2O4/c1-3-12(17)15(20)19-13-5-4-10(16(21)22-2)8-14(13)18-9-11-6-7-23-11/h4-5,8,11-12,18H,3,6-7,9H2,1-2H3,(H,19,20)/t11-,12-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate has a molecular weight of 385.26 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is sourced from PubChem (CID 169080766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).