(1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol

C15H29NO2 — CID 175881063

IUPAC(1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol
SMILESCCC(CC)O[C@@H]1C=CC[C@@H](NC(C)(C)C)[C@@H]1O
InChIInChI=1S/C15H29NO2/c1-6-11(7-2)18-13-10-8-9-12(14(13)17)16-15(3,4)5/h8,10-14,16-17H,6-7,9H2,1-5H3/t12-,13-,14+/m1/s1
InChIKeyYCGIUIJBDNSRFE-MCIONIFRSA-N
MW255.40 g/mol
LogP2.64
Rot. Bonds5

About (1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol

(1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol (PubChem CID 175881063) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is (1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol
PubChem CID175881063
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name(1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol
SMILESCCC(CC)O[C@@H]1C=CC[C@@H](NC(C)(C)C)[C@@H]1O
InChIInChI=1S/C15H29NO2/c1-6-11(7-2)18-13-10-8-9-12(14(13)17)16-15(3,4)5/h8,10-14,16-17H,6-7,9H2,1-5H3/t12-,13-,14+/m1/s1
InChIKeyYCGIUIJBDNSRFE-MCIONIFRSA-N
XLogP2.64
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol?
The IUPAC name of (1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol (CID 175881063) is (1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol.
What is the SMILES notation for (1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol?
The canonical SMILES for (1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol is CCC(CC)O[C@@H]1C=CC[C@@H](NC(C)(C)C)[C@@H]1O.
What is the InChIKey of (1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol?
The InChIKey is YCGIUIJBDNSRFE-MCIONIFRSA-N. The full InChI is InChI=1S/C15H29NO2/c1-6-11(7-2)18-13-10-8-9-12(14(13)17)16-15(3,4)5/h8,10-14,16-17H,6-7,9H2,1-5H3/t12-,13-,14+/m1/s1.
What are the key properties of (1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol?
(1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol has a molecular weight of 255.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R)-6-(tert-butylamino)-2-pentan-3-yloxycyclohex-3-en-1-ol is sourced from PubChem (CID 175881063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).