chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C13H17ClN2O4 — CID 165440698

IUPACchloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCCl)c(N)c1
InChIInChI=1S/C13H17ClN2O4/c1-13(2,3)20-12(18)16-8-4-5-9(10(15)6-8)11(17)19-7-14/h4-6H,7,15H2,1-3H3,(H,16,18)
InChIKeyCYFFKVUYSMBHJS-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.97
Rot. Bonds3

About chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 165440698) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Namechloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID165440698
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Namechloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCCl)c(N)c1
InChIInChI=1S/C13H17ClN2O4/c1-13(2,3)20-12(18)16-8-4-5-9(10(15)6-8)11(17)19-7-14/h4-6H,7,15H2,1-3H3,(H,16,18)
InChIKeyCYFFKVUYSMBHJS-UHFFFAOYSA-N
XLogP2.97
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 165441031
ethyl 4-acetamido-2-aminobenzoate
CID 19006952
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate
CID 171512326
ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate
CID 175179844
tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate
CID 134284184
tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate
CID 134433186
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467
tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate
CID 15863515
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 165440698) is chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1ccc(C(=O)OCCl)c(N)c1.
What is the InChIKey of chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is CYFFKVUYSMBHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-13(2,3)20-12(18)16-8-4-5-9(10(15)6-8)11(17)19-7-14/h4-6H,7,15H2,1-3H3,(H,16,18).
What are the key properties of chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 300.74 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 165440698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).