3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol

C12H23NO — CID 118501836

IUPAC3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol
SMILESC=C(O)C[C@@H]1CCCCN1C(C)(C)C
InChIInChI=1S/C12H23NO/c1-10(14)9-11-7-5-6-8-13(11)12(2,3)4/h11,14H,1,5-9H2,2-4H3/t11-/m0/s1
InChIKeyFARFSNZKUXFRHO-NSHDSACASA-N
MW197.32 g/mol
LogP3.10
Rot. Bonds2

About 3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol

3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol (PubChem CID 118501836) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol
PubChem CID118501836
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol
SMILESC=C(O)C[C@@H]1CCCCN1C(C)(C)C
InChIInChI=1S/C12H23NO/c1-10(14)9-11-7-5-6-8-13(11)12(2,3)4/h11,14H,1,5-9H2,2-4H3/t11-/m0/s1
InChIKeyFARFSNZKUXFRHO-NSHDSACASA-N
XLogP3.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol?
The IUPAC name of 3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol (CID 118501836) is 3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol.
What is the SMILES notation for 3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol?
The canonical SMILES for 3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol is C=C(O)C[C@@H]1CCCCN1C(C)(C)C.
What is the InChIKey of 3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol?
The InChIKey is FARFSNZKUXFRHO-NSHDSACASA-N. The full InChI is InChI=1S/C12H23NO/c1-10(14)9-11-7-5-6-8-13(11)12(2,3)4/h11,14H,1,5-9H2,2-4H3/t11-/m0/s1.
What are the key properties of 3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol?
3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol has a molecular weight of 197.32 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-tert-butylpiperidin-2-yl]prop-1-en-2-ol is sourced from PubChem (CID 118501836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).