(2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid

C12H16ClNO3 — CID 97034755

IUPAC(2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid
SMILESCOc1ccc([C@](C)(C(=O)O)N(C)C)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-12(11(15)16,14(2)3)8-5-6-10(17-4)9(13)7-8/h5-7H,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyLZSSRLNSAPSQKS-GFCCVEGCSA-N
MW257.72 g/mol
LogP2.21
Rot. Bonds4

About (2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid

(2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid (PubChem CID 97034755) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid
PubChem CID97034755
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name(2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid
SMILESCOc1ccc([C@](C)(C(=O)O)N(C)C)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-12(11(15)16,14(2)3)8-5-6-10(17-4)9(13)7-8/h5-7H,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyLZSSRLNSAPSQKS-GFCCVEGCSA-N
XLogP2.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid
CID 93297247
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)propanoic acid
CID 51887906
2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 82126929
2-(diethylamino)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 43803665
(2S)-2-(dimethylamino)-2-phenylpropanoic acid
CID 51374247
(4-tert-butyl-2-chlorophenyl) N,N-dimethylcarbamate
CID 102226653
2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82077904
2-(3-chloro-4-methoxyphenyl)-N,2-dimethylpropan-1-amine
CID 82081284
2-[acetyl(ethyl)amino]-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 63701432
2-(4-chloro-3-methoxyphenyl)-2,2-difluoroacetic acid
CID 79712096
2-(5-tert-butyl-2-methoxyphenyl)-2-methylpropanoic acid
CID 82131491
3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid
CID 82077988

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid?
The IUPAC name of (2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid (CID 97034755) is (2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid?
The canonical SMILES for (2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid is COc1ccc([C@](C)(C(=O)O)N(C)C)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid?
The InChIKey is LZSSRLNSAPSQKS-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-12(11(15)16,14(2)3)8-5-6-10(17-4)9(13)7-8/h5-7H,1-4H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid?
(2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid is sourced from PubChem (CID 97034755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).