tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate

C16H32ClNO2 — CID 129405651

IUPACtert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate
SMILESCCCN(CCCCC[C@H](Cl)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H32ClNO2/c1-6-12-18(15(19)20-16(3,4)5)13-10-8-9-11-14(17)7-2/h14H,6-13H2,1-5H3/t14-/m1/s1
InChIKeyPHMHOTJGMMFANY-CQSZACIVSA-N
MW305.89 g/mol
LogP5.21
Rot. Bonds9

About tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate

tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate (PubChem CID 129405651) has the molecular formula C16H32ClNO2 and a molecular weight of 305.89 g/mol. Its IUPAC name is tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate
PubChem CID129405651
Molecular FormulaC16H32ClNO2
Molecular Weight305.89 g/mol
Exact Mass305.21
IUPAC Nametert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate
SMILESCCCN(CCCCC[C@H](Cl)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H32ClNO2/c1-6-12-18(15(19)20-16(3,4)5)13-10-8-9-11-14(17)7-2/h14H,6-13H2,1-5H3/t14-/m1/s1
InChIKeyPHMHOTJGMMFANY-CQSZACIVSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.89
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-[5-(methylamino)pentyl]-N-propylcarbamate
CID 122608338
tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate
CID 142044544
tert-butyl N-(5-oxoheptyl)-N-propylcarbamate
CID 89128098
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl N-butyl-N-(2-chloroethyl)carbamate
CID 114293365
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N-(2-phosphanylethyl)-N-propylcarbamate
CID 145297430
tert-butyl N-(8-azidooctyl)-N-butylcarbamate
CID 58079640
tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 57136668
tert-butyl N-(2-aminohexyl)-N-butylcarbamate
CID 163596345
tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate
CID 11305814

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate (CID 129405651) is tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate is CCCN(CCCCC[C@H](Cl)CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate?
The InChIKey is PHMHOTJGMMFANY-CQSZACIVSA-N. The full InChI is InChI=1S/C16H32ClNO2/c1-6-12-18(15(19)20-16(3,4)5)13-10-8-9-11-14(17)7-2/h14H,6-13H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate?
tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate has a molecular weight of 305.89 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate is sourced from PubChem (CID 129405651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).