tert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate

C15H21Cl2NO2 — CID 173128316

IUPACtert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1=C(Cl)C(Cl)=CCC1)C1CC1
InChIInChI=1S/C15H21Cl2NO2/c1-15(2,3)20-14(19)18(11-7-8-11)9-10-5-4-6-12(16)13(10)17/h6,11H,4-5,7-9H2,1-3H3
InChIKeyKALRPCILBBUXPN-UHFFFAOYSA-N
MW318.24 g/mol
LogP4.80
Rot. Bonds3

About tert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate

tert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate (PubChem CID 173128316) has the molecular formula C15H21Cl2NO2 and a molecular weight of 318.24 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate
PubChem CID173128316
Molecular FormulaC15H21Cl2NO2
Molecular Weight318.24 g/mol
Exact Mass317.09
IUPAC Nametert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1=C(Cl)C(Cl)=CCC1)C1CC1
InChIInChI=1S/C15H21Cl2NO2/c1-15(2,3)20-14(19)18(11-7-8-11)9-10-5-4-6-12(16)13(10)17/h6,11H,4-5,7-9H2,1-3H3
InChIKeyKALRPCILBBUXPN-UHFFFAOYSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 54.80
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-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate (CID 173128316) is tert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate is CC(C)(C)OC(=O)N(CC1=C(Cl)C(Cl)=CCC1)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate?
The InChIKey is KALRPCILBBUXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2/c1-15(2,3)20-14(19)18(11-7-8-11)9-10-5-4-6-12(16)13(10)17/h6,11H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate?
tert-butyl N-cyclopropyl-N-[(2,3-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate has a molecular weight of 318.24 g/mol, XLogP of 4.80, 3 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-dichlorocyclohexa-1,3-dien-1-yl)methyl]carbamate is sourced from PubChem (CID 173128316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).