tert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate

C9H16ClNO2 — CID 14395669

IUPACtert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C\CCl
InChIInChI=1S/C9H16ClNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-5H,6-7H2,1-3H3,(H,11,12)/b5-4-
InChIKeyGNEQBZCNASXUAW-PLNGDYQASA-N
MW205.68 g/mol
LogP2.31
Rot. Bonds3

About tert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate

tert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate (PubChem CID 14395669) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate
PubChem CID14395669
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Nametert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C\CCl
InChIInChI=1S/C9H16ClNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-5H,6-7H2,1-3H3,(H,11,12)/b5-4-
InChIKeyGNEQBZCNASXUAW-PLNGDYQASA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate (CID 14395669) is tert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C\CCl.
What is the InChIKey of tert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate?
The InChIKey is GNEQBZCNASXUAW-PLNGDYQASA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-5H,6-7H2,1-3H3,(H,11,12)/b5-4-.
What are the key properties of tert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate?
tert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate has a molecular weight of 205.68 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-4-chlorobut-2-enyl]carbamate is sourced from PubChem (CID 14395669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).