3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol

C12H23NO — CID 117268344

IUPAC3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol
SMILESC=C(CCO)CC1CCN(C(C)C)C1
InChIInChI=1S/C12H23NO/c1-10(2)13-6-4-12(9-13)8-11(3)5-7-14/h10,12,14H,3-9H2,1-2H3
InChIKeyCZONTZYFSYFUAN-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.05
Rot. Bonds5

About 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol

3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol (PubChem CID 117268344) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol.

Molecular Properties

Compound Name3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol
PubChem CID117268344
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol
SMILESC=C(CCO)CC1CCN(C(C)C)C1
InChIInChI=1S/C12H23NO/c1-10(2)13-6-4-12(9-13)8-11(3)5-7-14/h10,12,14H,3-9H2,1-2H3
InChIKeyCZONTZYFSYFUAN-UHFFFAOYSA-N
XLogP2.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1-Ethyl-2-methylpyrrolidin-3-yl)-2-methylhex-5-en-2-ol
CID 172350111
3-[1-(2-Methylidenebutyl)pyrrolidin-2-yl]propan-1-ol
CID 66039019
3-[1-(3-Methylhex-5-en-2-yl)pyrrolidin-2-yl]propan-1-ol
CID 104172804
3-[1-(3-Methylbut-3-enyl)pyrrolidin-2-yl]propan-1-ol
CID 114448933
2-[(1-Propan-2-ylpyrrolidin-3-yl)methyl]prop-2-en-1-ol
CID 117266653
2-[(1-Methylpyrrolidin-2-yl)methyl]prop-2-en-1-ol
CID 117266685
2-[(1-Ethylpyrrolidin-2-yl)methyl]prop-2-en-1-ol
CID 117266686
2-[(1-Propan-2-ylpyrrolidin-2-yl)methyl]prop-2-en-1-ol
CID 117266687
3-(1-Methylpyrrolidin-3-yl)but-3-en-1-ol
CID 117268231
3-(1-Ethylpyrrolidin-3-yl)but-3-en-1-ol
CID 117268232
3-(1-Propan-2-ylpyrrolidin-3-yl)but-3-en-1-ol
CID 117268233
3-(1-Propan-2-ylpiperidin-4-yl)but-3-en-1-ol
CID 117268289

Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol?
The IUPAC name of 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol (CID 117268344) is 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol.
What is the SMILES notation for 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol?
The canonical SMILES for 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol is C=C(CCO)CC1CCN(C(C)C)C1.
What is the InChIKey of 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol?
The InChIKey is CZONTZYFSYFUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-10(2)13-6-4-12(9-13)8-11(3)5-7-14/h10,12,14H,3-9H2,1-2H3.
What are the key properties of 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol?
3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol has a molecular weight of 197.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-en-1-ol is sourced from PubChem (CID 117268344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).