(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride

C12H15Cl2NO2 — CID 142599841

IUPAC(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
SMILESCl.Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl
InChIInChI=1S/C12H14ClNO2.ClH/c13-10-4-3-8(5-11(10)14)9(6-12(15)16)7-1-2-7;/h3-5,7,9H,1-2,6,14H2,(H,15,16);1H/t9-;/m0./s1
InChIKeyQFLLKEUIPLODPQ-FVGYRXGTSA-N
MW276.16 g/mol
LogP3.31
Rot. Bonds4

About (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride

(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride (PubChem CID 142599841) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
PubChem CID142599841
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
SMILESCl.Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl
InChIInChI=1S/C12H14ClNO2.ClH/c13-10-4-3-8(5-11(10)14)9(6-12(15)16)7-1-2-7;/h3-5,7,9H,1-2,6,14H2,(H,15,16);1H/t9-;/m0./s1
InChIKeyQFLLKEUIPLODPQ-FVGYRXGTSA-N
XLogP3.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol
CID 175724922
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid
CID 117423160
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117474023
3-(3-amino-4-chlorophenyl)pentanoic acid
CID 67215699
3-(3-amino-4-chlorophenyl)hexanoic acid
CID 67216299
(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid
CID 90150629
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-(3-chloro-4-hydroxy-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117389808
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246
3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid
CID 117370834

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride?
The IUPAC name of (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride (CID 142599841) is (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride is Cl.Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl.
What is the InChIKey of (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride?
The InChIKey is QFLLKEUIPLODPQ-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H14ClNO2.ClH/c13-10-4-3-8(5-11(10)14)9(6-12(15)16)7-1-2-7;/h3-5,7,9H,1-2,6,14H2,(H,15,16);1H/t9-;/m0./s1.
What are the key properties of (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride?
(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride has a molecular weight of 276.16 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride is sourced from PubChem (CID 142599841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).