(3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid

C11H13BrN2O2 — CID 170189829

IUPAC(3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2ccc(Br)cc2)C1
InChIInChI=1S/C11H13BrN2O2/c12-8-1-3-9(4-2-8)13-10-5-6-14(7-10)11(15)16/h1-4,10,13H,5-7H2,(H,15,16)/t10-/m0/s1
InChIKeyMOUPGXTZTZWSDN-JTQLQIEISA-N
MW285.14 g/mol
LogP2.61
Rot. Bonds2

About (3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid

(3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid (PubChem CID 170189829) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is (3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid
PubChem CID170189829
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name(3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2ccc(Br)cc2)C1
InChIInChI=1S/C11H13BrN2O2/c12-8-1-3-9(4-2-8)13-10-5-6-14(7-10)11(15)16/h1-4,10,13H,5-7H2,(H,15,16)/t10-/m0/s1
InChIKeyMOUPGXTZTZWSDN-JTQLQIEISA-N
XLogP2.61
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid
CID 66738310
4-(4-hydroxyanilino)piperidine-1-carboxylic acid
CID 118918090
(3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone
CID 56580619
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
3-[(5-bromo-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 174193660
4-(4-cyanoanilino)piperidine-1-carboxylic acid
CID 69182626
(3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 71994895
[4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid
CID 163327888
(4-bromophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466873
4-(3,4-difluoroanilino)piperidine-1-carboxylic acid
CID 123726968
4-[(1-acetylpiperidin-4-yl)amino]benzoic acid
CID 43774308
2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073106

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid (CID 170189829) is (3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](Nc2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid?
The InChIKey is MOUPGXTZTZWSDN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13BrN2O2/c12-8-1-3-9(4-2-8)13-10-5-6-14(7-10)11(15)16/h1-4,10,13H,5-7H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid?
(3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid has a molecular weight of 285.14 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170189829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).