(1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate

C18H33NO3 — CID 174894029

IUPAC(1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate
SMILESCCCCC1(OC(=O)NC(C)(C)C)CCC(C(=O)CC)CC1
InChIInChI=1S/C18H33NO3/c1-6-8-11-18(22-16(21)19-17(3,4)5)12-9-14(10-13-18)15(20)7-2/h14H,6-13H2,1-5H3,(H,19,21)
InChIKeyJOIRYLRACPPJFW-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.61
Rot. Bonds6

About (1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate

(1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate (PubChem CID 174894029) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is (1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate
PubChem CID174894029
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name(1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate
SMILESCCCCC1(OC(=O)NC(C)(C)C)CCC(C(=O)CC)CC1
InChIInChI=1S/C18H33NO3/c1-6-8-11-18(22-16(21)19-17(3,4)5)12-9-14(10-13-18)15(20)7-2/h14H,6-13H2,1-5H3,(H,19,21)
InChIKeyJOIRYLRACPPJFW-UHFFFAOYSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate?
The IUPAC name of (1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate (CID 174894029) is (1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate.
What is the SMILES notation for (1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate?
The canonical SMILES for (1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate is CCCCC1(OC(=O)NC(C)(C)C)CCC(C(=O)CC)CC1.
What is the InChIKey of (1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate?
The InChIKey is JOIRYLRACPPJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-6-8-11-18(22-16(21)19-17(3,4)5)12-9-14(10-13-18)15(20)7-2/h14H,6-13H2,1-5H3,(H,19,21).
What are the key properties of (1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate?
(1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate has a molecular weight of 311.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-4-propanoylcyclohexyl) N-tert-butylcarbamate is sourced from PubChem (CID 174894029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).