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

C9H16INO — CID 15342439

IUPAC(2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol
SMILESC=CC[C@]1(O)C[C@H](CI)N[C@H]1C
InChIInChI=1S/C9H16INO/c1-3-4-9(12)5-8(6-10)11-7(9)2/h3,7-8,11-12H,1,4-6H2,2H3/t7-,8+,9-/m0/s1
InChIKeyDDNWUTQZPLCJDN-YIZRAAEISA-N
MW281.14 g/mol
LogP1.48
Rot. Bonds3

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

(2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol (PubChem CID 15342439) has the molecular formula C9H16INO and a molecular weight of 281.14 g/mol. Its IUPAC name is (2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol
PubChem CID15342439
Molecular FormulaC9H16INO
Molecular Weight281.14 g/mol
Exact Mass281.03
IUPAC Name(2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol
SMILESC=CC[C@]1(O)C[C@H](CI)N[C@H]1C
InChIInChI=1S/C9H16INO/c1-3-4-9(12)5-8(6-10)11-7(9)2/h3,7-8,11-12H,1,4-6H2,2H3/t7-,8+,9-/m0/s1
InChIKeyDDNWUTQZPLCJDN-YIZRAAEISA-N
XLogP1.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 51.48
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
4-Pyrrolidin-2-ylhepta-1,6-dien-4-ol;hydrochloride
CID 44118350
4-Pyrrolidin-2-ylhepta-1,6-dien-4-ol chloride
CID 49951380
5-(Iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol
CID 56687436
1-[(Hept-6-en-3-ylamino)methyl]cyclopentan-1-ol
CID 75428093
1,5-Dimethyl-3-prop-2-enylpyrrolidin-3-ol
CID 81468754

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol?
The IUPAC name of (2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol (CID 15342439) is (2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol.
What is the SMILES notation for (2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol?
The canonical SMILES for (2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol is C=CC[C@]1(O)C[C@H](CI)N[C@H]1C.
What is the InChIKey of (2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol?
The InChIKey is DDNWUTQZPLCJDN-YIZRAAEISA-N. The full InChI is InChI=1S/C9H16INO/c1-3-4-9(12)5-8(6-10)11-7(9)2/h3,7-8,11-12H,1,4-6H2,2H3/t7-,8+,9-/m0/s1.
What are the key properties of (2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol?
(2S,3S,5R)-5-(iodomethyl)-2-methyl-3-prop-2-enylpyrrolidin-3-ol has a molecular weight of 281.14 g/mol, XLogP of 1.48, 3 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-methyl-3-prop-2-enylpyrrolidin-3-ol is sourced from PubChem (CID 15342439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).