tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate

C14H18ClNO2 — CID 118369482

IUPACtert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/c1ccccc1Cl
InChIInChI=1S/C14H18ClNO2/c1-14(2,3)18-13(17)16-10-6-8-11-7-4-5-9-12(11)15/h4-9H,10H2,1-3H3,(H,16,17)/b8-6+
InChIKeyKCUOHBFIJSUQTG-SOFGYWHQSA-N
MW267.76 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate

tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate (PubChem CID 118369482) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate
PubChem CID118369482
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Nametert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/c1ccccc1Cl
InChIInChI=1S/C14H18ClNO2/c1-14(2,3)18-13(17)16-10-6-8-11-7-4-5-9-12(11)15/h4-9H,10H2,1-3H3,(H,16,17)/b8-6+
InChIKeyKCUOHBFIJSUQTG-SOFGYWHQSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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tert-butyl N-[2-(2-chloro-4-fluorophenyl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate (CID 118369482) is tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/c1ccccc1Cl.
What is the InChIKey of tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate?
The InChIKey is KCUOHBFIJSUQTG-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(2,3)18-13(17)16-10-6-8-11-7-4-5-9-12(11)15/h4-9H,10H2,1-3H3,(H,16,17)/b8-6+.
What are the key properties of tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate has a molecular weight of 267.76 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 118369482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).