methyl (2S)-2-(4-chloroanilino)propanoate

C10H12ClNO2 — CID 18442844

IUPACmethyl (2S)-2-(4-chloroanilino)propanoate
SMILESCOC(=O)[C@H](C)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c1-7(10(13)14-2)12-9-5-3-8(11)4-6-9/h3-7,12H,1-2H3/t7-/m0/s1
InChIKeyMMCACXQOJXOMAB-ZETCQYMHSA-N
MW213.66 g/mol
LogP2.31
Rot. Bonds3

About methyl (2S)-2-(4-chloroanilino)propanoate

methyl (2S)-2-(4-chloroanilino)propanoate (PubChem CID 18442844) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is methyl (2S)-2-(4-chloroanilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-chloroanilino)propanoate
PubChem CID18442844
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Namemethyl (2S)-2-(4-chloroanilino)propanoate
SMILESCOC(=O)[C@H](C)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c1-7(10(13)14-2)12-9-5-3-8(11)4-6-9/h3-7,12H,1-2H3/t7-/m0/s1
InChIKeyMMCACXQOJXOMAB-ZETCQYMHSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloroanilino)propanamide
CID 43085931
(2R)-2-(4-chloroanilino)propanoate
CID 7152546
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
2-methylpropyl (2S)-2-(4-chloroanilino)propanoate
CID 54074575
methyl (2S)-2-(3,5-dichloroanilino)propanoate
CID 26599088
methyl 2-anilinopropanoate
CID 3417283
methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
CID 70079411
methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
CID 67578447
methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502045
methyl 2-[4-(ethylsulfonylamino)anilino]propanoate
CID 66171933

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-chloroanilino)propanoate?
The IUPAC name of methyl (2S)-2-(4-chloroanilino)propanoate (CID 18442844) is methyl (2S)-2-(4-chloroanilino)propanoate.
What is the SMILES notation for methyl (2S)-2-(4-chloroanilino)propanoate?
The canonical SMILES for methyl (2S)-2-(4-chloroanilino)propanoate is COC(=O)[C@H](C)Nc1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-(4-chloroanilino)propanoate?
The InChIKey is MMCACXQOJXOMAB-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-7(10(13)14-2)12-9-5-3-8(11)4-6-9/h3-7,12H,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(4-chloroanilino)propanoate?
methyl (2S)-2-(4-chloroanilino)propanoate has a molecular weight of 213.66 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-chloroanilino)propanoate is sourced from PubChem (CID 18442844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).