methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate

C12H14ClNO3 — CID 58306484

IUPACmethyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(C)=O)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-7(14-8(2)15)10-5-4-9(6-11(10)13)12(16)17-3/h4-7H,1-3H3,(H,14,15)/t7-/m0/s1
InChIKeyCYBZMZFLSXGSTE-ZETCQYMHSA-N
MW255.70 g/mol
LogP2.32
Rot. Bonds3

About methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate

methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate (PubChem CID 58306484) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate
PubChem CID58306484
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(C)=O)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-7(14-8(2)15)10-5-4-9(6-11(10)13)12(16)17-3/h4-7H,1-3H3,(H,14,15)/t7-/m0/s1
InChIKeyCYBZMZFLSXGSTE-ZETCQYMHSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-chloro-4-(dibromomethyl)benzoate
CID 68731754
methyl 6-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]pyridine-3-carboxylate
CID 32912046
methyl 4-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethoxy]benzoate
CID 7965600
2-acetamido-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 78772971
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
methyl 3-acetamido-4-propan-2-ylbenzoate
CID 100666592
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
methyl 4-chloro-3-(dibromomethyl)benzoate
CID 155366395
methyl 4-(2-bromopropanoyl)-3-chlorobenzoate
CID 134648606
methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 8503256
methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate
CID 67015928
methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate
CID 69333181

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate?
The IUPAC name of methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate (CID 58306484) is methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate.
What is the SMILES notation for methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate?
The canonical SMILES for methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate is COC(=O)c1ccc([C@H](C)NC(C)=O)c(Cl)c1.
What is the InChIKey of methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate?
The InChIKey is CYBZMZFLSXGSTE-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7(14-8(2)15)10-5-4-9(6-11(10)13)12(16)17-3/h4-7H,1-3H3,(H,14,15)/t7-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate?
methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate has a molecular weight of 255.70 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate is sourced from PubChem (CID 58306484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).