propyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate

C13H22ClNO3 — CID 112738913

IUPACpropyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate
SMILESCCCOC(=O)NC1(C(=O)CCl)CCC(C)CC1
InChIInChI=1S/C13H22ClNO3/c1-3-8-18-12(17)15-13(11(16)9-14)6-4-10(2)5-7-13/h10H,3-9H2,1-2H3,(H,15,17)
InChIKeyIXSAUVRTEADSQV-UHFFFAOYSA-N
MW275.78 g/mol
LogP2.88
Rot. Bonds5

About propyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate

propyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate (PubChem CID 112738913) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is propyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate.

Molecular Properties

Compound Namepropyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate
PubChem CID112738913
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Namepropyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate
SMILESCCCOC(=O)NC1(C(=O)CCl)CCC(C)CC1
InChIInChI=1S/C13H22ClNO3/c1-3-8-18-12(17)15-13(11(16)9-14)6-4-10(2)5-7-13/h10H,3-9H2,1-2H3,(H,15,17)
InChIKeyIXSAUVRTEADSQV-UHFFFAOYSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate?
The IUPAC name of propyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate (CID 112738913) is propyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate.
What is the SMILES notation for propyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate?
The canonical SMILES for propyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate is CCCOC(=O)NC1(C(=O)CCl)CCC(C)CC1.
What is the InChIKey of propyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate?
The InChIKey is IXSAUVRTEADSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO3/c1-3-8-18-12(17)15-13(11(16)9-14)6-4-10(2)5-7-13/h10H,3-9H2,1-2H3,(H,15,17).
What are the key properties of propyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate?
propyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate has a molecular weight of 275.78 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[1-(2-chloroacetyl)-4-methylcyclohexyl]carbamate is sourced from PubChem (CID 112738913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).