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

C11H15N3O2 — CID 66738310

IUPAC(3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid
SMILESNc1ccc(N[C@H]2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C11H15N3O2/c12-8-1-3-9(4-2-8)13-10-5-6-14(7-10)11(15)16/h1-4,10,13H,5-7,12H2,(H,15,16)/t10-/m0/s1
InChIKeyDSUZZHHLIWMPIF-JTQLQIEISA-N
MW221.26 g/mol
LogP1.43
Rot. Bonds2

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

(3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid (PubChem CID 66738310) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is (3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid
PubChem CID66738310
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name(3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid
SMILESNc1ccc(N[C@H]2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C11H15N3O2/c12-8-1-3-9(4-2-8)13-10-5-6-14(7-10)11(15)16/h1-4,10,13H,5-7,12H2,(H,15,16)/t10-/m0/s1
InChIKeyDSUZZHHLIWMPIF-JTQLQIEISA-N
XLogP1.43
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid
CID 170189829
4-(4-hydroxyanilino)piperidine-1-carboxylic acid
CID 118918090
3-[(6-aminopyridazin-3-yl)amino]pyrrolidine-1-carboxylic acid
CID 175425604
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
4-(4-cyanoanilino)piperidine-1-carboxylic acid
CID 69182626
4-(3,4-difluoroanilino)piperidine-1-carboxylic acid
CID 123726968
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
4-[(1-acetylpiperidin-4-yl)amino]benzoic acid
CID 43774308
4-[4-(4-methoxyphenoxy)anilino]piperidine-1-carboxylic acid
CID 166692462
(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylic acid
CID 175114110
3-acetamidopyrrolidine-1-carboxylic acid
CID 22061271
3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylic acid
CID 154499566

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid (CID 66738310) is (3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid is Nc1ccc(N[C@H]2CCN(C(=O)O)C2)cc1.
What is the InChIKey of (3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid?
The InChIKey is DSUZZHHLIWMPIF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15N3O2/c12-8-1-3-9(4-2-8)13-10-5-6-14(7-10)11(15)16/h1-4,10,13H,5-7,12H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid?
(3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66738310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).