(2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide

C12H23I2NO — CID 172885254

IUPAC(2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide
SMILESC=CC[C@]1(O)C[C@H](CI)N[C@H]1CC(C)C.I
InChIInChI=1S/C12H22INO.HI/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;1H/t10-,11+,12+;/m1./s1
InChIKeySZROYSPGFJMNSB-FVDRTDNTSA-N
MW451.13 g/mol
LogP3.12
Rot. Bonds5

About (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide

(2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide (PubChem CID 172885254) has the molecular formula C12H23I2NO and a molecular weight of 451.13 g/mol. Its IUPAC name is (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide.

Molecular Properties

Compound Name(2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide
PubChem CID172885254
Molecular FormulaC12H23I2NO
Molecular Weight451.13 g/mol
Exact Mass450.99
IUPAC Name(2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide
SMILESC=CC[C@]1(O)C[C@H](CI)N[C@H]1CC(C)C.I
InChIInChI=1S/C12H22INO.HI/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;1H/t10-,11+,12+;/m1./s1
InChIKeySZROYSPGFJMNSB-FVDRTDNTSA-N
XLogP3.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.13
LogP ≤ 53.12
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
5-(Iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol
CID 56687436
2-Pyrrolidin-2-ylhex-5-en-2-ol
CID 104656205

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide?
The IUPAC name of (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide (CID 172885254) is (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide.
What is the SMILES notation for (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide?
The canonical SMILES for (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide is C=CC[C@]1(O)C[C@H](CI)N[C@H]1CC(C)C.I.
What is the InChIKey of (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide?
The InChIKey is SZROYSPGFJMNSB-FVDRTDNTSA-N. The full InChI is InChI=1S/C12H22INO.HI/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;1H/t10-,11+,12+;/m1./s1.
What are the key properties of (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide?
(2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide has a molecular weight of 451.13 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol;hydroiodide is sourced from PubChem (CID 172885254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).