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

C11H20INO — CID 11823016

IUPAC(2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol
SMILESC=CC[C@]1(O)C[C@H](CI)N[C@H]1C(C)C
InChIInChI=1S/C11H20INO/c1-4-5-11(14)6-9(7-12)13-10(11)8(2)3/h4,8-10,13-14H,1,5-7H2,2-3H3/t9-,10+,11+/m1/s1
InChIKeyRUSBEJYOJWDYFK-VWYCJHECSA-N
MW309.19 g/mol
LogP2.12
Rot. Bonds4

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

(2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol (PubChem CID 11823016) has the molecular formula C11H20INO and a molecular weight of 309.19 g/mol. Its IUPAC name is (2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol
PubChem CID11823016
Molecular FormulaC11H20INO
Molecular Weight309.19 g/mol
Exact Mass309.06
IUPAC Name(2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol
SMILESC=CC[C@]1(O)C[C@H](CI)N[C@H]1C(C)C
InChIInChI=1S/C11H20INO/c1-4-5-11(14)6-9(7-12)13-10(11)8(2)3/h4,8-10,13-14H,1,5-7H2,2-3H3/t9-,10+,11+/m1/s1
InChIKeyRUSBEJYOJWDYFK-VWYCJHECSA-N
XLogP2.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 52.12
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
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
5-(Iodomethyl)-2-(2-methylpropyl)-3-prop-2-enylpyrrolidin-3-ol
CID 56687436
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 (2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol?
The IUPAC name of (2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol (CID 11823016) is (2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol.
What is the SMILES notation for (2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol?
The canonical SMILES for (2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol is C=CC[C@]1(O)C[C@H](CI)N[C@H]1C(C)C.
What is the InChIKey of (2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol?
The InChIKey is RUSBEJYOJWDYFK-VWYCJHECSA-N. The full InChI is InChI=1S/C11H20INO/c1-4-5-11(14)6-9(7-12)13-10(11)8(2)3/h4,8-10,13-14H,1,5-7H2,2-3H3/t9-,10+,11+/m1/s1.
What are the key properties of (2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol?
(2S,3S,5R)-5-(iodomethyl)-2-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol has a molecular weight of 309.19 g/mol, XLogP of 2.12, 4 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-propan-2-yl-3-prop-2-enylpyrrolidin-3-ol is sourced from PubChem (CID 11823016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).