methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate

C14H17BrN2O3 — CID 99850820

IUPACmethyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN([C@@H](C(N)=O)c2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)10-5-6-17(8-10)12(13(16)18)9-3-2-4-11(15)7-9/h2-4,7,10,12H,5-6,8H2,1H3,(H2,16,18)/t10-,12+/m0/s1
InChIKeyFQPBXXRDAWNZDO-CMPLNLGQSA-N
MW341.21 g/mol
LogP1.47
Rot. Bonds4

About methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate

methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate (PubChem CID 99850820) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate
PubChem CID99850820
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Namemethyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN([C@@H](C(N)=O)c2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)10-5-6-17(8-10)12(13(16)18)9-3-2-4-11(15)7-9/h2-4,7,10,12H,5-6,8H2,1H3,(H2,16,18)/t10-,12+/m0/s1
InChIKeyFQPBXXRDAWNZDO-CMPLNLGQSA-N
XLogP1.47
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-bromophenyl)-2-piperidin-1-ylacetate
CID 116860463
2-[2-(2-aminoethyl)morpholin-4-yl]-2-(3-bromophenyl)acetamide
CID 167991177
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
methyl 1-(3-amino-1-phenylpropyl)piperidine-4-carboxylate
CID 63382677
methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692611
1-[(1R)-2-amino-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 33401914
methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate
CID 164560750
(2R)-2-(3-bromophenyl)-N-(2,4-dimethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 95785421
1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5170728
1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3927621
1-[2-amino-1-(3-bromophenyl)propyl]-N-methylpiperidine-3-carboxamide
CID 103194675
2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979771

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate (CID 99850820) is methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN([C@@H](C(N)=O)c2cccc(Br)c2)C1.
What is the InChIKey of methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate?
The InChIKey is FQPBXXRDAWNZDO-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-20-14(19)10-5-6-17(8-10)12(13(16)18)9-3-2-4-11(15)7-9/h2-4,7,10,12H,5-6,8H2,1H3,(H2,16,18)/t10-,12+/m0/s1.
What are the key properties of methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate?
methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate has a molecular weight of 341.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 99850820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).