methyl 3-amino-3-(4-chlorophenyl)propanoate

C10H12ClNO2 — CID 3704340

IUPACmethyl 3-amino-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(N)c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3
InChIKeyOWKAREWNOLQNOG-UHFFFAOYSA-N
MW213.66 g/mol
LogP1.90
Rot. Bonds3

About methyl 3-amino-3-(4-chlorophenyl)propanoate

methyl 3-amino-3-(4-chlorophenyl)propanoate (PubChem CID 3704340) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is methyl 3-amino-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(4-chlorophenyl)propanoate
PubChem CID3704340
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Namemethyl 3-amino-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(N)c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3
InChIKeyOWKAREWNOLQNOG-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 3-amino-3-(4-chlorophenyl)propanoate (CID 3704340) is methyl 3-amino-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-amino-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-amino-3-(4-chlorophenyl)propanoate is COC(=O)CC(N)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-amino-3-(4-chlorophenyl)propanoate?
The InChIKey is OWKAREWNOLQNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3.
What are the key properties of methyl 3-amino-3-(4-chlorophenyl)propanoate?
methyl 3-amino-3-(4-chlorophenyl)propanoate has a molecular weight of 213.66 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 3704340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).