(4-chlorophenyl)methyl (2S)-2-aminopropanoate

C10H12ClNO2 — CID 54528186

IUPAC(4-chlorophenyl)methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c1-7(12)10(13)14-6-8-2-4-9(11)5-3-8/h2-5,7H,6,12H2,1H3/t7-/m0/s1
InChIKeyYUPMZHXSYDVNGZ-ZETCQYMHSA-N
MW213.66 g/mol
LogP1.73
Rot. Bonds3

About (4-chlorophenyl)methyl (2S)-2-aminopropanoate

(4-chlorophenyl)methyl (2S)-2-aminopropanoate (PubChem CID 54528186) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (2S)-2-aminopropanoate
PubChem CID54528186
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name(4-chlorophenyl)methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c1-7(12)10(13)14-6-8-2-4-9(11)5-3-8/h2-5,7H,6,12H2,1H3/t7-/m0/s1
InChIKeyYUPMZHXSYDVNGZ-ZETCQYMHSA-N
XLogP1.73
TPSA52.32 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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate
CID 65127089
[4-(fluoromethyl)phenyl]methyl (2S)-2-aminopropanoate
CID 174846424
(4-fluorophenyl)methyl (2R)-2-aminopropanoate
CID 94254370
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
benzyl (2S)-2-aminopropanoate
CID 726858
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
(4-chlorophenyl)methyl 3-methylpentanoate
CID 102077326
[4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate
CID 176827947
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-chlorophenyl)methyl N,N-dimethylcarbamate
CID 12963457

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (2S)-2-aminopropanoate?
The IUPAC name of (4-chlorophenyl)methyl (2S)-2-aminopropanoate (CID 54528186) is (4-chlorophenyl)methyl (2S)-2-aminopropanoate.
What is the SMILES notation for (4-chlorophenyl)methyl (2S)-2-aminopropanoate?
The canonical SMILES for (4-chlorophenyl)methyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl (2S)-2-aminopropanoate?
The InChIKey is YUPMZHXSYDVNGZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-7(12)10(13)14-6-8-2-4-9(11)5-3-8/h2-5,7H,6,12H2,1H3/t7-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl (2S)-2-aminopropanoate?
(4-chlorophenyl)methyl (2S)-2-aminopropanoate has a molecular weight of 213.66 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (2S)-2-aminopropanoate is sourced from PubChem (CID 54528186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).