5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol

C12H22INO — CID 56687436

IUPAC5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol
SMILESC=CCC1(O)CC(CI)NC1CC(C)C
InChIInChI=1S/C12H22INO/c1-4-5-12(15)7-10(8-13)14-11(12)6-9(2)3/h4,9-11,14-15H,1,5-8H2,2-3H3
InChIKeyTVDMXYCJHPBGEH-UHFFFAOYSA-N
MW323.22 g/mol
LogP2.51
Rot. Bonds5

About 5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol

5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol (PubChem CID 56687436) has the molecular formula C12H22INO and a molecular weight of 323.22 g/mol. Its IUPAC name is 5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol.

Molecular Properties

Compound Name5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol
PubChem CID56687436
Molecular FormulaC12H22INO
Molecular Weight323.22 g/mol
Exact Mass323.07
IUPAC Name5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol
SMILESC=CCC1(O)CC(CI)NC1CC(C)C
InChIInChI=1S/C12H22INO/c1-4-5-12(15)7-10(8-13)14-11(12)6-9(2)3/h4,9-11,14-15H,1,5-8H2,2-3H3
InChIKeyTVDMXYCJHPBGEH-UHFFFAOYSA-N
XLogP2.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Pyrrolidin-2-yl-hepta-1,6-dien-4-ol
CID 3138066
4-[(2S)-pyrrolidin-2-yl]hepta-1,6-dien-4-ol
CID 788018
4-[(2R)-pyrrolidin-2-yl]hepta-1,6-dien-4-ol
CID 788016
4-[(2R)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol
CID 6943799
4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol
CID 6943800
(2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol
CID 11823016
3-Allyl-5-(iodomethyl)-2-isobutyl-3-pyrrolidinol
CID 15342437
(2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol
CID 15342439
4-Pyrrolidin-2-ylhepta-1,6-dien-4-ol;hydrochloride
CID 44118350
4-Pyrrolidin-2-ylhepta-1,6-dien-4-ol chloride
CID 49951380
2-Pyrrolidin-2-ylhex-5-en-2-ol
CID 104656205
(2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide
CID 172885254

Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol?
The IUPAC name of 5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol (CID 56687436) is 5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol.
What is the SMILES notation for 5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol?
The canonical SMILES for 5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol is C=CCC1(O)CC(CI)NC1CC(C)C.
What is the InChIKey of 5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol?
The InChIKey is TVDMXYCJHPBGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22INO/c1-4-5-12(15)7-10(8-13)14-11(12)6-9(2)3/h4,9-11,14-15H,1,5-8H2,2-3H3.
What are the key properties of 5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol?
5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol has a molecular weight of 323.22 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol is sourced from PubChem (CID 56687436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).