(2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid

C13H18N2O2 — CID 10799703

IUPAC(2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid
SMILESNc1cccc([C@H](C(=O)O)[C@@H]2CCCCN2)c1
InChIInChI=1S/C13H18N2O2/c14-10-5-3-4-9(8-10)12(13(16)17)11-6-1-2-7-15-11/h3-5,8,11-12,15H,1-2,6-7,14H2,(H,16,17)/t11-,12-/m0/s1
InChIKeyOHMBCNJHSFVOKI-RYUDHWBXSA-N
MW234.30 g/mol
LogP1.58
Rot. Bonds3

About (2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid

(2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid (PubChem CID 10799703) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid
PubChem CID10799703
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid
SMILESNc1cccc([C@H](C(=O)O)[C@@H]2CCCCN2)c1
InChIInChI=1S/C13H18N2O2/c14-10-5-3-4-9(8-10)12(13(16)17)11-6-1-2-7-15-11/h3-5,8,11-12,15H,1-2,6-7,14H2,(H,16,17)/t11-,12-/m0/s1
InChIKeyOHMBCNJHSFVOKI-RYUDHWBXSA-N
XLogP1.58
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)-2-cyclobutylacetic acid
CID 166080335
(2S)-2-(4-fluorophenyl)-2-[(2S)-piperidin-2-yl]acetic acid
CID 10657508
(2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetamide
CID 11085277
methyl 2-phenyl-2-piperidin-2-ylacetate
CID 4158
methyl (2R)-2-(3-chlorophenyl)-2-[(2S)-piperidin-2-yl]acetate
CID 23928172
methyl 2-phenyl-2-piperidin-2-ylacetate;hydrobromide
CID 67605642
methyl (2S)-2-(3-chlorophenyl)-2-piperidin-2-ylacetate;hydrochloride
CID 45259428
methyl (2S)-2-(3-chlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 45259420
2-(2-methylphenyl)-2-piperidin-2-ylacetic acid
CID 155433521
1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride
CID 174956576
tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate
CID 178194445
(2S)-2-(2-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetic acid
CID 178194212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid?
The IUPAC name of (2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid (CID 10799703) is (2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid?
The canonical SMILES for (2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid is Nc1cccc([C@H](C(=O)O)[C@@H]2CCCCN2)c1.
What is the InChIKey of (2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid?
The InChIKey is OHMBCNJHSFVOKI-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-10-5-3-4-9(8-10)12(13(16)17)11-6-1-2-7-15-11/h3-5,8,11-12,15H,1-2,6-7,14H2,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid?
(2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid has a molecular weight of 234.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid is sourced from PubChem (CID 10799703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).