(2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol

C14H27NO — CID 71002952

IUPAC(2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol
SMILESC[C@H](C1=CCC(C(C)(C)C)CC1)[C@@H](N)CO
InChIInChI=1S/C14H27NO/c1-10(13(15)9-16)11-5-7-12(8-6-11)14(2,3)4/h5,10,12-13,16H,6-9,15H2,1-4H3/t10-,12?,13+/m1/s1
InChIKeyPVBWSZUBEULCFH-VBUNGHGYSA-N
MW225.38 g/mol
LogP2.71
Rot. Bonds3

About (2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol

(2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol (PubChem CID 71002952) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is (2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol.

Molecular Properties

Compound Name(2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol
PubChem CID71002952
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name(2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol
SMILESC[C@H](C1=CCC(C(C)(C)C)CC1)[C@@H](N)CO
InChIInChI=1S/C14H27NO/c1-10(13(15)9-16)11-5-7-12(8-6-11)14(2,3)4/h5,10,12-13,16H,6-9,15H2,1-4H3/t10-,12?,13+/m1/s1
InChIKeyPVBWSZUBEULCFH-VBUNGHGYSA-N
XLogP2.71
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol?
The IUPAC name of (2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol (CID 71002952) is (2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol.
What is the SMILES notation for (2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol?
The canonical SMILES for (2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol is C[C@H](C1=CCC(C(C)(C)C)CC1)[C@@H](N)CO.
What is the InChIKey of (2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol?
The InChIKey is PVBWSZUBEULCFH-VBUNGHGYSA-N. The full InChI is InChI=1S/C14H27NO/c1-10(13(15)9-16)11-5-7-12(8-6-11)14(2,3)4/h5,10,12-13,16H,6-9,15H2,1-4H3/t10-,12?,13+/m1/s1.
What are the key properties of (2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol?
(2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol has a molecular weight of 225.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-amino-3-(4-tert-butylcyclohexen-1-yl)butan-1-ol is sourced from PubChem (CID 71002952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).