2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid

C12H13ClO4 — CID 902051

IUPAC2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid
SMILESCC[C@H](c1ccc(Cl)cc1)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H13ClO4/c1-2-9(10(11(14)15)12(16)17)7-3-5-8(13)6-4-7/h3-6,9-10H,2H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeySCMRUWYCECACAP-SECBINFHSA-N
MW256.69 g/mol
LogP2.62
Rot. Bonds5

About 2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid

2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid (PubChem CID 902051) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid.

Molecular Properties

Compound Name2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid
PubChem CID902051
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid
SMILESCC[C@H](c1ccc(Cl)cc1)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H13ClO4/c1-2-9(10(11(14)15)12(16)17)7-3-5-8(13)6-4-7/h3-6,9-10H,2H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeySCMRUWYCECACAP-SECBINFHSA-N
XLogP2.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-chlorophenyl)propyl]propanedioic acid
CID 3442135
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277
2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
CID 62396823
4-amino-3-(4-chlorophenyl)hexanoic acid
CID 66099214
2-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 79441149
(2R,3R)-2-amino-3-(4-chlorophenyl)-5-ethoxy-5-oxopentanoic acid
CID 10827030
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-3-phenylpentanoic acid
CID 70063150
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
(2S)-2-(4-chlorophenyl)butanamide
CID 174406593
(2S)-2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 785083
2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid
CID 65065919
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid?
The IUPAC name of 2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid (CID 902051) is 2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid.
What is the SMILES notation for 2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid?
The canonical SMILES for 2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid is CC[C@H](c1ccc(Cl)cc1)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid?
The InChIKey is SCMRUWYCECACAP-SECBINFHSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-2-9(10(11(14)15)12(16)17)7-3-5-8(13)6-4-7/h3-6,9-10H,2H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1.
What are the key properties of 2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid?
2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid has a molecular weight of 256.69 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid is sourced from PubChem (CID 902051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).