tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate

C17H21Cl2NO2 — CID 66895414

IUPACtert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate
SMILESC=Cc1cc(Cl)c(Cl)c(CN(C(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C17H21Cl2NO2/c1-5-11-8-12(15(19)14(18)9-11)10-20(13-6-7-13)16(21)22-17(2,3)4/h5,8-9,13H,1,6-7,10H2,2-4H3
InChIKeyZLCGYWDOIIICTM-UHFFFAOYSA-N
MW342.27 g/mol
LogP5.54
Rot. Bonds4

About tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate

tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate (PubChem CID 66895414) has the molecular formula C17H21Cl2NO2 and a molecular weight of 342.27 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate
PubChem CID66895414
Molecular FormulaC17H21Cl2NO2
Molecular Weight342.27 g/mol
Exact Mass341.09
IUPAC Nametert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate
SMILESC=Cc1cc(Cl)c(Cl)c(CN(C(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C17H21Cl2NO2/c1-5-11-8-12(15(19)14(18)9-11)10-20(13-6-7-13)16(21)22-17(2,3)4/h5,8-9,13H,1,6-7,10H2,2-4H3
InChIKeyZLCGYWDOIIICTM-UHFFFAOYSA-N
XLogP5.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.27
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate (CID 66895414) is tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate is C=Cc1cc(Cl)c(Cl)c(CN(C(=O)OC(C)(C)C)C2CC2)c1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate?
The InChIKey is ZLCGYWDOIIICTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO2/c1-5-11-8-12(15(19)14(18)9-11)10-20(13-6-7-13)16(21)22-17(2,3)4/h5,8-9,13H,1,6-7,10H2,2-4H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate?
tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate has a molecular weight of 342.27 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate is sourced from PubChem (CID 66895414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).