tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate

C14H18ClNO2 — CID 169478424

IUPACtert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C=CCCl)c1
InChIInChI=1S/C14H18ClNO2/c1-14(2,3)18-13(17)16-12-8-4-6-11(10-12)7-5-9-15/h4-8,10H,9H2,1-3H3,(H,16,17)
InChIKeyGRYZYRLYIAHGIO-UHFFFAOYSA-N
MW267.76 g/mol
LogP4.29
Rot. Bonds3

About tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate

tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate (PubChem CID 169478424) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate
PubChem CID169478424
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Nametert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C=CCCl)c1
InChIInChI=1S/C14H18ClNO2/c1-14(2,3)18-13(17)16-12-8-4-6-11(10-12)7-5-9-15/h4-8,10H,9H2,1-3H3,(H,16,17)
InChIKeyGRYZYRLYIAHGIO-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate (CID 169478424) is tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C=CCCl)c1.
What is the InChIKey of tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate?
The InChIKey is GRYZYRLYIAHGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(2,3)18-13(17)16-12-8-4-6-11(10-12)7-5-9-15/h4-8,10H,9H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate?
tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate has a molecular weight of 267.76 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate is sourced from PubChem (CID 169478424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).