(1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate

C12H24N2O4S — CID 174529316

IUPAC(1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(N)CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C12H24N2O4S/c1-11(2,3)14-10(15)18-12(13)7-5-9(6-8-12)19(4,16)17/h9H,5-8,13H2,1-4H3,(H,14,15)
InChIKeyDOEYEYAGBGGPPN-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.15
Rot. Bonds2

About (1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate

(1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate (PubChem CID 174529316) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is (1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate
PubChem CID174529316
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name(1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(N)CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C12H24N2O4S/c1-11(2,3)14-10(15)18-12(13)7-5-9(6-8-12)19(4,16)17/h9H,5-8,13H2,1-4H3,(H,14,15)
InChIKeyDOEYEYAGBGGPPN-UHFFFAOYSA-N
XLogP1.15
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate 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 (1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate?
The IUPAC name of (1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate (CID 174529316) is (1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate.
What is the SMILES notation for (1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate?
The canonical SMILES for (1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1(N)CCC(S(C)(=O)=O)CC1.
What is the InChIKey of (1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate?
The InChIKey is DOEYEYAGBGGPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-11(2,3)14-10(15)18-12(13)7-5-9(6-8-12)19(4,16)17/h9H,5-8,13H2,1-4H3,(H,14,15).
What are the key properties of (1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate?
(1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate has a molecular weight of 292.40 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-4-methylsulfonylcyclohexyl) N-tert-butylcarbamate is sourced from PubChem (CID 174529316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).