butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate

C16H29FN2O3 — CID 59841326

IUPACbutyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
SMILESCCCCOC(=O)NCC1(C)CC(NC(=O)F)CC(C)(C)C1
InChIInChI=1S/C16H29FN2O3/c1-5-6-7-22-14(21)18-11-16(4)9-12(19-13(17)20)8-15(2,3)10-16/h12H,5-11H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyJQCKETBNIDDZFQ-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.78
Rot. Bonds6

About butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate

butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate (PubChem CID 59841326) has the molecular formula C16H29FN2O3 and a molecular weight of 316.42 g/mol. Its IUPAC name is butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
PubChem CID59841326
Molecular FormulaC16H29FN2O3
Molecular Weight316.42 g/mol
Exact Mass316.22
IUPAC Namebutyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
SMILESCCCCOC(=O)NCC1(C)CC(NC(=O)F)CC(C)(C)C1
InChIInChI=1S/C16H29FN2O3/c1-5-6-7-22-14(21)18-11-16(4)9-12(19-13(17)20)8-15(2,3)10-16/h12H,5-11H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyJQCKETBNIDDZFQ-UHFFFAOYSA-N
XLogP3.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The IUPAC name of butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate (CID 59841326) is butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate.
What is the SMILES notation for butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The canonical SMILES for butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate is CCCCOC(=O)NCC1(C)CC(NC(=O)F)CC(C)(C)C1.
What is the InChIKey of butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate?
The InChIKey is JQCKETBNIDDZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FN2O3/c1-5-6-7-22-14(21)18-11-16(4)9-12(19-13(17)20)8-15(2,3)10-16/h12H,5-11H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate?
butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate has a molecular weight of 316.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate is sourced from PubChem (CID 59841326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).