(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid

C12H16N2O2 — CID 99986899

IUPAC(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1C[C@@H](C(=O)O)[C@H](c2ccc(N)cc2)C1
InChIInChI=1S/C12H16N2O2/c1-14-6-10(11(7-14)12(15)16)8-2-4-9(13)5-3-8/h2-5,10-11H,6-7,13H2,1H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyGQTSPEXZVKTSFB-WDEREUQCSA-N
MW220.27 g/mol
LogP1.00
Rot. Bonds2

About (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 99986899) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid
PubChem CID99986899
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1C[C@@H](C(=O)O)[C@H](c2ccc(N)cc2)C1
InChIInChI=1S/C12H16N2O2/c1-14-6-10(11(7-14)12(15)16)8-2-4-9(13)5-3-8/h2-5,10-11H,6-7,13H2,1H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyGQTSPEXZVKTSFB-WDEREUQCSA-N
XLogP1.00
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxamide
CID 99986873
(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124669579
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134162476
4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 134162457
(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124858013
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
CID 10824789
1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid
CID 82391637
4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline
CID 69445229
1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid
CID 59454255

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid (CID 99986899) is (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid is CN1C[C@@H](C(=O)O)[C@H](c2ccc(N)cc2)C1.
What is the InChIKey of (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GQTSPEXZVKTSFB-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14-6-10(11(7-14)12(15)16)8-2-4-9(13)5-3-8/h2-5,10-11H,6-7,13H2,1H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 99986899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).