1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol

C15H29NO — CID 144774566

IUPAC1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol
SMILESC=CC(O)C1CN(C(C)(C)C)CC(CC)[C@@H]1C
InChIInChI=1S/C15H29NO/c1-7-12-9-16(15(4,5)6)10-13(11(12)3)14(17)8-2/h8,11-14,17H,2,7,9-10H2,1,3-6H3/t11-,12?,13?,14?/m0/s1
InChIKeyBHEDDJVLAGZTFU-YWLNHKIPSA-N
MW239.40 g/mol
LogP2.93
Rot. Bonds3

About 1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol

1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol (PubChem CID 144774566) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol
PubChem CID144774566
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol
SMILESC=CC(O)C1CN(C(C)(C)C)CC(CC)[C@@H]1C
InChIInChI=1S/C15H29NO/c1-7-12-9-16(15(4,5)6)10-13(11(12)3)14(17)8-2/h8,11-14,17H,2,7,9-10H2,1,3-6H3/t11-,12?,13?,14?/m0/s1
InChIKeyBHEDDJVLAGZTFU-YWLNHKIPSA-N
XLogP2.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
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 1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol?
The IUPAC name of 1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol (CID 144774566) is 1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol is C=CC(O)C1CN(C(C)(C)C)CC(CC)[C@@H]1C.
What is the InChIKey of 1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol?
The InChIKey is BHEDDJVLAGZTFU-YWLNHKIPSA-N. The full InChI is InChI=1S/C15H29NO/c1-7-12-9-16(15(4,5)6)10-13(11(12)3)14(17)8-2/h8,11-14,17H,2,7,9-10H2,1,3-6H3/t11-,12?,13?,14?/m0/s1.
What are the key properties of 1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol?
1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol has a molecular weight of 239.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1-tert-butyl-5-ethyl-4-methylpiperidin-3-yl]prop-2-en-1-ol is sourced from PubChem (CID 144774566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).