chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate

C16H20ClNO4 — CID 165438952

IUPACchloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)OCCl)Cc2ccccc2C1
InChIInChI=1S/C16H20ClNO4/c1-15(2,3)22-14(20)18-16(13(19)21-10-17)8-11-6-4-5-7-12(11)9-16/h4-7H,8-10H2,1-3H3,(H,18,20)
InChIKeyJCCMLICHPCBIEQ-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.79
Rot. Bonds3

About chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate

chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate (PubChem CID 165438952) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namechloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
PubChem CID165438952
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Namechloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)OCCl)Cc2ccccc2C1
InChIInChI=1S/C16H20ClNO4/c1-15(2,3)22-14(20)18-16(13(19)21-10-17)8-11-6-4-5-7-12(11)9-16/h4-7H,8-10H2,1-3H3,(H,18,20)
InChIKeyJCCMLICHPCBIEQ-UHFFFAOYSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate 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

dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate
CID 101176422
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
CID 11259520
chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate
CID 165440847
tert-butyl N-(2-cyano-1,3-dihydroinden-2-yl)carbamate
CID 164650703
methyl 24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carboxylate
CID 15344357
tert-butyl N-[2-(5-amino-2-ethylphenyl)-1,3-dihydroinden-2-yl]carbamate
CID 18331441
methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
CID 101387846
methyl 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 67806787
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
tert-butyl N-(2-carbamoyl-5-nitro-1,3-dihydroinden-2-yl)carbamate
CID 131730923

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate (CID 165438952) is chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate is CC(C)(C)OC(=O)NC1(C(=O)OCCl)Cc2ccccc2C1.
What is the InChIKey of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is JCCMLICHPCBIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-15(2,3)22-14(20)18-16(13(19)21-10-17)8-11-6-4-5-7-12(11)9-16/h4-7H,8-10H2,1-3H3,(H,18,20).
What are the key properties of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate?
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 325.79 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 165438952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).