tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate

C16H21Cl2NO2 — CID 173036156

IUPACtert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate
SMILESCC(C(=CCl)CNC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H21Cl2NO2/c1-11(12-5-7-14(18)8-6-12)13(9-17)10-19-15(20)21-16(2,3)4/h5-9,11H,10H2,1-4H3,(H,19,20)
InChIKeyFJGWHZXEYSSXBP-UHFFFAOYSA-N
MW330.26 g/mol
LogP5.09
Rot. Bonds4

About tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate

tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate (PubChem CID 173036156) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.26 g/mol. Its IUPAC name is tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate
PubChem CID173036156
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.26 g/mol
Exact Mass329.09
IUPAC Nametert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate
SMILESCC(C(=CCl)CNC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H21Cl2NO2/c1-11(12-5-7-14(18)8-6-12)13(9-17)10-19-15(20)21-16(2,3)4/h5-9,11H,10H2,1-4H3,(H,19,20)
InChIKeyFJGWHZXEYSSXBP-UHFFFAOYSA-N
XLogP5.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.26
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 173036141
tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
CID 19090869
tert-butyl N-[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]carbamate
CID 59689146
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137320625
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
CID 66935047
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 114242230
ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 72970811

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate (CID 173036156) is tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate is CC(C(=CCl)CNC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate?
The InChIKey is FJGWHZXEYSSXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-11(12-5-7-14(18)8-6-12)13(9-17)10-19-15(20)21-16(2,3)4/h5-9,11H,10H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate?
tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate has a molecular weight of 330.26 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate is sourced from PubChem (CID 173036156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).