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

C12H16ClNO3 — CID 65126822

IUPAC(3-chlorophenyl)methyl 2-amino-4-methoxybutanoate
SMILESCOCCC(N)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-16-6-5-11(14)12(15)17-8-9-3-2-4-10(13)7-9/h2-4,7,11H,5-6,8,14H2,1H3
InChIKeyRDZXZHSAJCEKMC-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.75
Rot. Bonds6

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

(3-chlorophenyl)methyl 2-amino-4-methoxybutanoate (PubChem CID 65126822) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 2-amino-4-methoxybutanoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 2-amino-4-methoxybutanoate
PubChem CID65126822
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name(3-chlorophenyl)methyl 2-amino-4-methoxybutanoate
SMILESCOCCC(N)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-16-6-5-11(14)12(15)17-8-9-3-2-4-10(13)7-9/h2-4,7,11H,5-6,8,14H2,1H3
InChIKeyRDZXZHSAJCEKMC-UHFFFAOYSA-N
XLogP1.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-amino-4-methoxybutanoate
CID 62479875
(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909732
2-amino-N-[1-(3-chlorophenyl)propan-2-yl]-4-methoxybutanamide
CID 62473376
(3-chlorophenyl)methyl 2-amino-3-hydroxybutanoate
CID 65127127
(3-chlorophenyl)methyl 2-methoxyacetate
CID 142607419
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(3-methoxyphenyl)methyl 2-amino-3-methoxypropanoate
CID 81084881
2-amino-N-[(3-chlorophenyl)methyl]-3-methoxypropanamide
CID 81082143
2-amino-N-[(3-chlorophenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120983730
3-amino-1-(3-hydroxyphenyl)-5-methoxypentan-2-one
CID 116567202
(3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate
CID 107825319
2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 2-amino-4-methoxybutanoate?
The IUPAC name of (3-chlorophenyl)methyl 2-amino-4-methoxybutanoate (CID 65126822) is (3-chlorophenyl)methyl 2-amino-4-methoxybutanoate.
What is the SMILES notation for (3-chlorophenyl)methyl 2-amino-4-methoxybutanoate?
The canonical SMILES for (3-chlorophenyl)methyl 2-amino-4-methoxybutanoate is COCCC(N)C(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl 2-amino-4-methoxybutanoate?
The InChIKey is RDZXZHSAJCEKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-16-6-5-11(14)12(15)17-8-9-3-2-4-10(13)7-9/h2-4,7,11H,5-6,8,14H2,1H3.
What are the key properties of (3-chlorophenyl)methyl 2-amino-4-methoxybutanoate?
(3-chlorophenyl)methyl 2-amino-4-methoxybutanoate has a molecular weight of 257.72 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 2-amino-4-methoxybutanoate is sourced from PubChem (CID 65126822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).