ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate

C12H14ClNO3 — CID 92660255

IUPACethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H](C)Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-3-17-12(16)9-5-4-6-10(7-9)14-11(15)8(2)13/h4-8H,3H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyCNPKMTPPWMKRRE-QMMMGPOBSA-N
MW255.70 g/mol
LogP2.43
Rot. Bonds4

About ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate

ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate (PubChem CID 92660255) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
PubChem CID92660255
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H](C)Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-3-17-12(16)9-5-4-6-10(7-9)14-11(15)8(2)13/h4-8H,3H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyCNPKMTPPWMKRRE-QMMMGPOBSA-N
XLogP2.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 836905
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ethyl 4-(2-chloropropanoylamino)benzoate
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ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate
CID 103929675
N-[3-(2-aminoacetyl)phenyl]-2-chloropropanamide
CID 170860874
ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 3272720
ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
CID 2788090
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
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ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate (CID 92660255) is ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)[C@H](C)Cl)c1.
What is the InChIKey of ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate?
The InChIKey is CNPKMTPPWMKRRE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-3-17-12(16)9-5-4-6-10(7-9)14-11(15)8(2)13/h4-8H,3H2,1-2H3,(H,14,15)/t8-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate?
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate has a molecular weight of 255.70 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate is sourced from PubChem (CID 92660255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).