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

C12H22INO — CID 15342437

IUPAC(2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol
SMILESC=CC[C@]1(O)C[C@H](CI)N[C@H]1CC(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/t10-,11+,12+/m1/s1
InChIKeyTVDMXYCJHPBGEH-WOPDTQHZSA-N
MW323.22 g/mol
LogP2.51
Rot. Bonds5

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

(2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol (PubChem CID 15342437) has the molecular formula C12H22INO and a molecular weight of 323.22 g/mol. Its IUPAC name is (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol
PubChem CID15342437
Molecular FormulaC12H22INO
Molecular Weight323.22 g/mol
Exact Mass323.07
IUPAC Name(2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol
SMILESC=CC[C@]1(O)C[C@H](CI)N[C@H]1CC(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/t10-,11+,12+/m1/s1
InChIKeyTVDMXYCJHPBGEH-WOPDTQHZSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol?
The IUPAC name of (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol (CID 15342437) is (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol.
What is the SMILES notation for (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol?
The canonical SMILES for (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol is C=CC[C@]1(O)C[C@H](CI)N[C@H]1CC(C)C.
What is the InChIKey of (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol?
The InChIKey is TVDMXYCJHPBGEH-WOPDTQHZSA-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/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?
(2S,3S,5R)-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 (2S,3S,5R)-5-(iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol is sourced from PubChem (CID 15342437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).