methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate

C15H18BrNO3 — CID 124819236

IUPACmethyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)[C@H]1C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3/c1-9(7-14(18)20-2)17-15(19)13-8-12(13)10-3-5-11(16)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,19)/t9-,12-,13-/m0/s1
InChIKeyBJIMOEOHTVLXMA-XDTLVQLUSA-N
MW340.22 g/mol
LogP2.62
Rot. Bonds5

About methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate

methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate (PubChem CID 124819236) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate
PubChem CID124819236
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Namemethyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)[C@H]1C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3/c1-9(7-14(18)20-2)17-15(19)13-8-12(13)10-3-5-11(16)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,19)/t9-,12-,13-/m0/s1
InChIKeyBJIMOEOHTVLXMA-XDTLVQLUSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate 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

(S)-3-(4-bromophenyl)-N-(2-oxotetrahydrofuran-3-yl)propanamide
CID 24179234
2-(4-bromophenyl)-N-(pentan-2-yl)acetamide
CID 2905249
(R)-(4-Bromo-phenyl)-(R)-piperidin-2-yl-acetic acid methyl ester
CID 10614996
(S)-(4-Bromo-phenyl)-(S)-piperidin-2-yl-acetic acid methyl ester; hydrochloride
CID 10614997
methyl (2S)-2-(4-bromophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 45263976
methyl (2R)-2-(4-bromophenyl)-2-[(2S)-pyrrolidin-2-yl]acetate;hydrochloride
CID 49796204
2-(4-Bromo-benzyl)-4-methyl-pentanoic acid cyanomethyl-amide
CID 44393653
2-(4-bromophenyl)-N-(propan-2-yl)acetamide
CID 669886
2-(4-bromophenyl)-N-(3-ethoxypropyl)acetamide
CID 2932428
Ethyl N-acetyl-4-bromophenylalaninate
CID 15171988
methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408026
2-[3-(4-Bromophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 75497700

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate?
The IUPAC name of methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate (CID 124819236) is methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate.
What is the SMILES notation for methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate?
The canonical SMILES for methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate is COC(=O)C[C@H](C)NC(=O)[C@H]1C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate?
The InChIKey is BJIMOEOHTVLXMA-XDTLVQLUSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-9(7-14(18)20-2)17-15(19)13-8-12(13)10-3-5-11(16)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,19)/t9-,12-,13-/m0/s1.
What are the key properties of methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate?
methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate has a molecular weight of 340.22 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]butanoate is sourced from PubChem (CID 124819236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).