methyl 3-amino-4-(2-chlorophenyl)butanoate

C11H14ClNO2 — CID 168922747

IUPACmethyl 3-amino-4-(2-chlorophenyl)butanoate
SMILESCOC(=O)CC(N)Cc1ccccc1Cl
InChIInChI=1S/C11H14ClNO2/c1-15-11(14)7-9(13)6-8-4-2-3-5-10(8)12/h2-5,9H,6-7,13H2,1H3
InChIKeyMDFIJOXGUWKOQX-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.77
Rot. Bonds4

About methyl 3-amino-4-(2-chlorophenyl)butanoate

methyl 3-amino-4-(2-chlorophenyl)butanoate (PubChem CID 168922747) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is methyl 3-amino-4-(2-chlorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2-chlorophenyl)butanoate
PubChem CID168922747
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Namemethyl 3-amino-4-(2-chlorophenyl)butanoate
SMILESCOC(=O)CC(N)Cc1ccccc1Cl
InChIInChI=1S/C11H14ClNO2/c1-15-11(14)7-9(13)6-8-4-2-3-5-10(8)12/h2-5,9H,6-7,13H2,1H3
InChIKeyMDFIJOXGUWKOQX-UHFFFAOYSA-N
XLogP1.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate
CID 68773139
methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
methyl 3-amino-4-(2-ethylphenoxy)butanoate
CID 116821280
(2S)-1-(2-chlorophenyl)pentan-2-amine
CID 104932386
(2R)-2-amino-3-(2-chlorophenyl)propane-1-sulfonic acid
CID 58661581
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
methyl (3R)-3-amino-4-thiophen-2-ylbutanoate
CID 141263920
methyl 3-amino-4-(2-methoxy-5-methylphenyl)butanoate
CID 82351379
3-(2-chlorophenyl)-1,1-dimethoxypropan-2-amine
CID 79492735
methyl 2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate
CID 10091032
1-(2-chlorophenyl)-4-ethylsulfonylbutan-2-amine
CID 65017932

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2-chlorophenyl)butanoate?
The IUPAC name of methyl 3-amino-4-(2-chlorophenyl)butanoate (CID 168922747) is methyl 3-amino-4-(2-chlorophenyl)butanoate.
What is the SMILES notation for methyl 3-amino-4-(2-chlorophenyl)butanoate?
The canonical SMILES for methyl 3-amino-4-(2-chlorophenyl)butanoate is COC(=O)CC(N)Cc1ccccc1Cl.
What is the InChIKey of methyl 3-amino-4-(2-chlorophenyl)butanoate?
The InChIKey is MDFIJOXGUWKOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-15-11(14)7-9(13)6-8-4-2-3-5-10(8)12/h2-5,9H,6-7,13H2,1H3.
What are the key properties of methyl 3-amino-4-(2-chlorophenyl)butanoate?
methyl 3-amino-4-(2-chlorophenyl)butanoate has a molecular weight of 227.69 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2-chlorophenyl)butanoate is sourced from PubChem (CID 168922747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).