methyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate

C10H12ClNO2 — CID 129386866

IUPACmethyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc([C@@H](C)N)c(Cl)c1
InChIInChI=1S/C10H12ClNO2/c1-6(12)8-4-3-7(5-9(8)11)10(13)14-2/h3-6H,12H2,1-2H3/t6-/m1/s1
InChIKeyVMMKBSSYZZSQBJ-ZCFIWIBFSA-N
MW213.66 g/mol
LogP2.15
Rot. Bonds2

About methyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate

methyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate (PubChem CID 129386866) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is methyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate
PubChem CID129386866
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Namemethyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc([C@@H](C)N)c(Cl)c1
InChIInChI=1S/C10H12ClNO2/c1-6(12)8-4-3-7(5-9(8)11)10(13)14-2/h3-6H,12H2,1-2H3/t6-/m1/s1
InChIKeyVMMKBSSYZZSQBJ-ZCFIWIBFSA-N
XLogP2.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate?
The IUPAC name of methyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate (CID 129386866) is methyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate.
What is the SMILES notation for methyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate?
The canonical SMILES for methyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate is COC(=O)c1ccc([C@@H](C)N)c(Cl)c1.
What is the InChIKey of methyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate?
The InChIKey is VMMKBSSYZZSQBJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-6(12)8-4-3-7(5-9(8)11)10(13)14-2/h3-6H,12H2,1-2H3/t6-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate?
methyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate has a molecular weight of 213.66 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-aminoethyl]-3-chlorobenzoate is sourced from PubChem (CID 129386866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).