methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate

C13H16ClNO3 — CID 171746443

IUPACmethyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(Cl)ccc1OC1CC1
InChIInChI=1S/C13H16ClNO3/c1-17-13(16)11(15)7-8-6-9(14)2-5-12(8)18-10-3-4-10/h2,5-6,10-11H,3-4,7,15H2,1H3/t11-/m0/s1
InChIKeyIQVFURSSJHSGHW-NSHDSACASA-N
MW269.73 g/mol
LogP1.92
Rot. Bonds5

About methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate

methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate (PubChem CID 171746443) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate
PubChem CID171746443
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(Cl)ccc1OC1CC1
InChIInChI=1S/C13H16ClNO3/c1-17-13(16)11(15)7-8-6-9(14)2-5-12(8)18-10-3-4-10/h2,5-6,10-11H,3-4,7,15H2,1H3/t11-/m0/s1
InChIKeyIQVFURSSJHSGHW-NSHDSACASA-N
XLogP1.92
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-cycloheptyloxyphenyl)propan-2-amine
CID 82922401
methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate
CID 171238457
methyl 5-chloro-2-cyclopropyloxybenzoate
CID 66846877
(2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 171746367
N-[[5-chloro-2-(4-methylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64748066
methyl (2R)-2-amino-3-(2-amino-3,5-dichlorophenyl)propanoate
CID 171237941
methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate
CID 171238466
4-chloro-2-(chloromethyl)-1-(4-methylcyclohexyl)oxybenzene
CID 64748332
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate
CID 68973815
methyl 2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate
CID 68973813

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate (CID 171746443) is methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate is COC(=O)[C@@H](N)Cc1cc(Cl)ccc1OC1CC1.
What is the InChIKey of methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate?
The InChIKey is IQVFURSSJHSGHW-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-17-13(16)11(15)7-8-6-9(14)2-5-12(8)18-10-3-4-10/h2,5-6,10-11H,3-4,7,15H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate?
methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate has a molecular weight of 269.73 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate is sourced from PubChem (CID 171746443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).