(1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol

C17H35NO — CID 163450652

IUPAC(1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol
SMILESCCCC(C)(C)[C@H]1C[C@@H](C(C)(C)C)[C@@H](N)[C@H](C)[C@H]1O
InChIInChI=1S/C17H35NO/c1-8-9-17(6,7)13-10-12(16(3,4)5)14(18)11(2)15(13)19/h11-15,19H,8-10,18H2,1-7H3/t11-,12+,13-,14-,15+/m0/s1
InChIKeyBGHPZTCNVDGMNL-AIEDFZFUSA-N
MW269.47 g/mol
LogP3.82
Rot. Bonds3

About (1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol

(1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol (PubChem CID 163450652) has the molecular formula C17H35NO and a molecular weight of 269.47 g/mol. Its IUPAC name is (1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol
PubChem CID163450652
Molecular FormulaC17H35NO
Molecular Weight269.47 g/mol
Exact Mass269.27
IUPAC Name(1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol
SMILESCCCC(C)(C)[C@H]1C[C@@H](C(C)(C)C)[C@@H](N)[C@H](C)[C@H]1O
InChIInChI=1S/C17H35NO/c1-8-9-17(6,7)13-10-12(16(3,4)5)14(18)11(2)15(13)19/h11-15,19H,8-10,18H2,1-7H3/t11-,12+,13-,14-,15+/m0/s1
InChIKeyBGHPZTCNVDGMNL-AIEDFZFUSA-N
XLogP3.82
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol 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 (1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol?
The IUPAC name of (1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol (CID 163450652) is (1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol?
The canonical SMILES for (1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol is CCCC(C)(C)[C@H]1C[C@@H](C(C)(C)C)[C@@H](N)[C@H](C)[C@H]1O.
What is the InChIKey of (1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol?
The InChIKey is BGHPZTCNVDGMNL-AIEDFZFUSA-N. The full InChI is InChI=1S/C17H35NO/c1-8-9-17(6,7)13-10-12(16(3,4)5)14(18)11(2)15(13)19/h11-15,19H,8-10,18H2,1-7H3/t11-,12+,13-,14-,15+/m0/s1.
What are the key properties of (1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol?
(1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol has a molecular weight of 269.47 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,6R)-3-amino-4-tert-butyl-2-methyl-6-(2-methylpentan-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 163450652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).