tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide

C14H25NO5S — CID 161105071

IUPACtert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide
SMILESCC1CCC(C=O)(CNC(=O)OC(C)(C)C)CC1.O=S=O
InChIInChI=1S/C14H25NO3.O2S/c1-11-5-7-14(10-16,8-6-11)9-15-12(17)18-13(2,3)4;1-3-2/h10-11H,5-9H2,1-4H3,(H,15,17);
InChIKeyUIYGNIBIZOPERH-UHFFFAOYSA-N
MW319.42 g/mol
LogP2.24
Rot. Bonds3

About tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide

tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide (PubChem CID 161105071) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide.

Molecular Properties

Compound Nametert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide
PubChem CID161105071
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Nametert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide
SMILESCC1CCC(C=O)(CNC(=O)OC(C)(C)C)CC1.O=S=O
InChIInChI=1S/C14H25NO3.O2S/c1-11-5-7-14(10-16,8-6-11)9-15-12(17)18-13(2,3)4;1-3-2/h10-11H,5-9H2,1-4H3,(H,15,17);
InChIKeyUIYGNIBIZOPERH-UHFFFAOYSA-N
XLogP2.24
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide with MolForge

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

Launch Full Analysis

Related Compounds

Tert-butyl ((4,4-difluoro-1-formylcyclohexyl)methyl)carbamate
CID 177699610
tert-butyl N-[(4-formylcyclohexyl)methyl]carbamate
CID 15408001
tert-butyl N-[2-(cyclohexylmethyl)-3-oxopropyl]carbamate
CID 84730029
tert-Butyl N-{[1-(2-oxoethyl)cyclohexyl]methyl}carbamate
CID 86775803
Tert-butyl ((1-formylcyclohexyl)methyl)carbamate
CID 87918862
tert-butyl N-[[4-(2-oxoethyl)cyclohexyl]methyl]carbamate
CID 89233817
tert-butyl N-[[4-oxo-1-(2-oxoethyl)cyclohexyl]methyl]carbamate
CID 89249302
tert-butyl N-[[1-ethyl-4-(2-oxoethyl)cyclohexyl]methyl]carbamate
CID 89249557
tert-butyl N-[[4-(2-aminoethyl)-1-(2-oxoethyl)cyclohexyl]methyl]carbamate
CID 89249558
tert-butyl N-[(4-oxaldehydoylcyclohexyl)methyl]carbamate
CID 126593486
tert-butyl N-{7-formylspiro[3.5]nonan-2-yl}carbamate
CID 137935626
tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate
CID 143590014

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide?
The IUPAC name of tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide (CID 161105071) is tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide.
What is the SMILES notation for tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide?
The canonical SMILES for tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide is CC1CCC(C=O)(CNC(=O)OC(C)(C)C)CC1.O=S=O.
What is the InChIKey of tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide?
The InChIKey is UIYGNIBIZOPERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3.O2S/c1-11-5-7-14(10-16,8-6-11)9-15-12(17)18-13(2,3)4;1-3-2/h10-11H,5-9H2,1-4H3,(H,15,17);.
What are the key properties of tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide?
tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide has a molecular weight of 319.42 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-formyl-4-methylcyclohexyl)methyl]carbamate;sulfur dioxide is sourced from PubChem (CID 161105071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).