3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid

C16H21BrN2O3 — CID 125152332

IUPAC3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@H](c1cccc(Br)c1)N1CCCC1
InChIInChI=1S/C16H21BrN2O3/c1-18(10-7-14(20)21)16(22)15(19-8-2-3-9-19)12-5-4-6-13(17)11-12/h4-6,11,15H,2-3,7-10H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyOBUGRWSHDXYJNH-HNNXBMFYSA-N
MW369.26 g/mol
LogP2.52
Rot. Bonds6

About 3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid

3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid (PubChem CID 125152332) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid
PubChem CID125152332
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@H](c1cccc(Br)c1)N1CCCC1
InChIInChI=1S/C16H21BrN2O3/c1-18(10-7-14(20)21)16(22)15(19-8-2-3-9-19)12-5-4-6-13(17)11-12/h4-6,11,15H,2-3,7-10H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyOBUGRWSHDXYJNH-HNNXBMFYSA-N
XLogP2.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-bromophenyl)-2-piperidin-1-ylacetate
CID 116860463
N-methyl-2-phenyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylacetamide
CID 86888403
3-[(3-bromobenzoyl)-methylamino]propanoic acid
CID 60989178
3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65056761
4-(3-bromophenyl)-4-piperidin-1-ylbutan-2-one
CID 82135319
N-methyl-2-phenyl-N-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]-2-pyrrolidin-1-ylacetamide
CID 56513346
3-[(2-hydroxy-2-phenylacetyl)-methylamino]propanoic acid
CID 60989999
3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid
CID 65058848
(2R)-2-(3-bromophenyl)-N-(4,5-dimethoxy-2-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 95784766
2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid
CID 154746789
(2R)-2-(3-bromophenyl)-N-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 95785421
(2S)-2-amino-N-methyl-2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 104897872

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid (CID 125152332) is 3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)[C@H](c1cccc(Br)c1)N1CCCC1.
What is the InChIKey of 3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid?
The InChIKey is OBUGRWSHDXYJNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-18(10-7-14(20)21)16(22)15(19-8-2-3-9-19)12-5-4-6-13(17)11-12/h4-6,11,15H,2-3,7-10H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of 3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid?
3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid has a molecular weight of 369.26 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(3-bromophenyl)-2-pyrrolidin-1-ylacetyl]-methylamino]propanoic acid is sourced from PubChem (CID 125152332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).