(2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol

C12H23NO — CID 170195628

IUPAC(2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol
SMILESC=C([C@H](C)O)N1CCC(C(C)C)CC1
InChIInChI=1S/C12H23NO/c1-9(2)12-5-7-13(8-6-12)10(3)11(4)14/h9,11-12,14H,3,5-8H2,1-2,4H3/t11-/m0/s1
InChIKeyBKIIFXUSRRBMSO-NSHDSACASA-N
MW197.32 g/mol
LogP2.25
Rot. Bonds3

About (2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol

(2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol (PubChem CID 170195628) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol
PubChem CID170195628
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol
SMILESC=C([C@H](C)O)N1CCC(C(C)C)CC1
InChIInChI=1S/C12H23NO/c1-9(2)12-5-7-13(8-6-12)10(3)11(4)14/h9,11-12,14H,3,5-8H2,1-2,4H3/t11-/m0/s1
InChIKeyBKIIFXUSRRBMSO-NSHDSACASA-N
XLogP2.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol?
The IUPAC name of (2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol (CID 170195628) is (2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol.
What is the SMILES notation for (2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol?
The canonical SMILES for (2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol is C=C([C@H](C)O)N1CCC(C(C)C)CC1.
What is the InChIKey of (2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol?
The InChIKey is BKIIFXUSRRBMSO-NSHDSACASA-N. The full InChI is InChI=1S/C12H23NO/c1-9(2)12-5-7-13(8-6-12)10(3)11(4)14/h9,11-12,14H,3,5-8H2,1-2,4H3/t11-/m0/s1.
What are the key properties of (2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol?
(2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol has a molecular weight of 197.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-propan-2-ylpiperidin-1-yl)but-3-en-2-ol is sourced from PubChem (CID 170195628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).