(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol

C21H24ClNO3 — CID 175724922

IUPAC(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol
SMILESNc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl.OC1CCc2ccccc21
InChIInChI=1S/C12H14ClNO2.C9H10O/c13-10-4-3-8(5-11(10)14)9(6-12(15)16)7-1-2-7;10-9-6-5-7-3-1-2-4-8(7)9/h3-5,7,9H,1-2,6,14H2,(H,15,16);1-4,9-10H,5-6H2/t9-;/m0./s1
InChIKeyLALBPBSBBRATCM-FVGYRXGTSA-N
MW373.88 g/mol
LogP4.56
Rot. Bonds4

About (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol

(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol (PubChem CID 175724922) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol
PubChem CID175724922
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol
SMILESNc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl.OC1CCc2ccccc21
InChIInChI=1S/C12H14ClNO2.C9H10O/c13-10-4-3-8(5-11(10)14)9(6-12(15)16)7-1-2-7;10-9-6-5-7-3-1-2-4-8(7)9/h3-5,7,9H,1-2,6,14H2,(H,15,16);1-4,9-10H,5-6H2/t9-;/m0./s1
InChIKeyLALBPBSBBRATCM-FVGYRXGTSA-N
XLogP4.56
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.56
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

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-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-cyclopropyl-3-(3-pentan-3-ylphenyl)propanoic acid
CID 117405507
3-(3-chloro-4-hydroxy-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117389808
3-cyclopropyl-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 117457802
tris(2,3-dihydro-1H-inden-1-ol);ethane
CID 19770523
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
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol (CID 175724922) is (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol is Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl.OC1CCc2ccccc21.
What is the InChIKey of (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol?
The InChIKey is LALBPBSBBRATCM-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H14ClNO2.C9H10O/c13-10-4-3-8(5-11(10)14)9(6-12(15)16)7-1-2-7;10-9-6-5-7-3-1-2-4-8(7)9/h3-5,7,9H,1-2,6,14H2,(H,15,16);1-4,9-10H,5-6H2/t9-;/m0./s1.
What are the key properties of (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol?
(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol has a molecular weight of 373.88 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 175724922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).