chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate

C18H17ClN2O5 — CID 70183843

IUPACchloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate
SMILESO=C(CNC(=O)OCc1ccccc1)Nc1ccc(C(=O)OCCl)cc1
InChIInChI=1S/C18H17ClN2O5/c19-12-26-17(23)14-6-8-15(9-7-14)21-16(22)10-20-18(24)25-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,24)(H,21,22)
InChIKeyRTYKYGGGYHBUJD-UHFFFAOYSA-N
MW376.80 g/mol
LogP2.90
Rot. Bonds7

About chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate

chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate (PubChem CID 70183843) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namechloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate
PubChem CID70183843
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Namechloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate
SMILESO=C(CNC(=O)OCc1ccccc1)Nc1ccc(C(=O)OCCl)cc1
InChIInChI=1S/C18H17ClN2O5/c19-12-26-17(23)14-6-8-15(9-7-14)21-16(22)10-20-18(24)25-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,24)(H,21,22)
InChIKeyRTYKYGGGYHBUJD-UHFFFAOYSA-N
XLogP2.90
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-(4-methoxyanilino)-2-oxoethyl]carbamate
CID 60596184
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
CID 113000783
benzyl N-[2-oxo-2-[4-(2-phenyl-1,3-thiazol-4-yl)anilino]ethyl]carbamate
CID 58874869
benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
CID 139643103
benzyl N-[2-(2-iodoanilino)-2-oxoethyl]carbamate
CID 18930613
benzyl N-[2-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-2-oxoethyl]carbamate
CID 166326265
benzyl N-[3-oxo-3-(4-phenylanilino)propyl]carbamate
CID 126005165
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl 4-formamidobenzoate
CID 100979442

Frequently Asked Questions

What is the IUPAC name of chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate?
The IUPAC name of chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate (CID 70183843) is chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate.
What is the SMILES notation for chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate?
The canonical SMILES for chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate is O=C(CNC(=O)OCc1ccccc1)Nc1ccc(C(=O)OCCl)cc1.
What is the InChIKey of chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate?
The InChIKey is RTYKYGGGYHBUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c19-12-26-17(23)14-6-8-15(9-7-14)21-16(22)10-20-18(24)25-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,24)(H,21,22).
What are the key properties of chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate?
chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate has a molecular weight of 376.80 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate is sourced from PubChem (CID 70183843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).