(2R)-2-(4-chloroanilino)-2-propoxypropanoic acid

C12H16ClNO3 — CID 159817250

IUPAC(2R)-2-(4-chloroanilino)-2-propoxypropanoic acid
SMILESCCCO[C@@](C)(Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-3-8-17-12(2,11(15)16)14-10-6-4-9(13)5-7-10/h4-7,14H,3,8H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyYHWZGPLNNXZQIG-GFCCVEGCSA-N
MW257.72 g/mol
LogP2.98
Rot. Bonds6

About (2R)-2-(4-chloroanilino)-2-propoxypropanoic acid

(2R)-2-(4-chloroanilino)-2-propoxypropanoic acid (PubChem CID 159817250) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is (2R)-2-(4-chloroanilino)-2-propoxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-chloroanilino)-2-propoxypropanoic acid
PubChem CID159817250
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name(2R)-2-(4-chloroanilino)-2-propoxypropanoic acid
SMILESCCCO[C@@](C)(Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-3-8-17-12(2,11(15)16)14-10-6-4-9(13)5-7-10/h4-7,14H,3,8H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyYHWZGPLNNXZQIG-GFCCVEGCSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chloroanilino)-2-methylpentanoate
CID 54890839
2-(4-chloroanilino)-2-phenylbutanamide
CID 60991020
methyl 2-(4-chloroanilino)-2-ethylpentanoate
CID 114079648
2-(4-chloroanilino)-2-methylpentan-1-ol
CID 61047723
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
2-anilino-2-methylpentanoic acid
CID 60992039
(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
CID 93107526
3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 10681593
2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid
CID 24823612
propyl 2-[(4-chlorophenyl)carbamoyl]benzoate
CID 71387076
N-(4-chlorophenyl)-3-ethoxypropanamide
CID 2972757
2-(4-chloroanilino)-2-(4-chlorophenyl)butanamide
CID 60992126

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloroanilino)-2-propoxypropanoic acid?
The IUPAC name of (2R)-2-(4-chloroanilino)-2-propoxypropanoic acid (CID 159817250) is (2R)-2-(4-chloroanilino)-2-propoxypropanoic acid.
What is the SMILES notation for (2R)-2-(4-chloroanilino)-2-propoxypropanoic acid?
The canonical SMILES for (2R)-2-(4-chloroanilino)-2-propoxypropanoic acid is CCCO[C@@](C)(Nc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(4-chloroanilino)-2-propoxypropanoic acid?
The InChIKey is YHWZGPLNNXZQIG-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-3-8-17-12(2,11(15)16)14-10-6-4-9(13)5-7-10/h4-7,14H,3,8H2,1-2H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-(4-chloroanilino)-2-propoxypropanoic acid?
(2R)-2-(4-chloroanilino)-2-propoxypropanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloroanilino)-2-propoxypropanoic acid is sourced from PubChem (CID 159817250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).