tert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate

C17H24ClNO2 — CID 57002147

IUPACtert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate
SMILESC=CCC(CNC(=O)OC(C)(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2/c1-5-6-14(11-13-7-9-15(18)10-8-13)12-19-16(20)21-17(2,3)4/h5,7-10,14H,1,6,11-12H2,2-4H3,(H,19,20)
InChIKeyDSKXKCMGYZURHL-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.60
Rot. Bonds6

About tert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate

tert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate (PubChem CID 57002147) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate
PubChem CID57002147
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Nametert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate
SMILESC=CCC(CNC(=O)OC(C)(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2/c1-5-6-14(11-13-7-9-15(18)10-8-13)12-19-16(20)21-17(2,3)4/h5,7-10,14H,1,6,11-12H2,2-4H3,(H,19,20)
InChIKeyDSKXKCMGYZURHL-UHFFFAOYSA-N
XLogP4.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate (CID 57002147) is tert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate is C=CCC(CNC(=O)OC(C)(C)C)Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate?
The InChIKey is DSKXKCMGYZURHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-5-6-14(11-13-7-9-15(18)10-8-13)12-19-16(20)21-17(2,3)4/h5,7-10,14H,1,6,11-12H2,2-4H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate?
tert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate has a molecular weight of 309.84 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-chlorophenyl)methyl]pent-4-enyl]carbamate is sourced from PubChem (CID 57002147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).