[(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol

C12H19NO — CID 177364899

IUPAC[(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol
SMILESC=C/C=C(\C=C/C)[C@H]1CC[C@@H](CO)N1
InChIInChI=1S/C12H19NO/c1-3-5-10(6-4-2)12-8-7-11(9-14)13-12/h3-6,11-14H,1,7-9H2,2H3/b6-4-,10-5+/t11-,12+/m0/s1
InChIKeyPFIDDLLHZRHBHN-QXSYOMAPSA-N
MW193.29 g/mol
LogP1.79
Rot. Bonds4

About [(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol

[(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 177364899) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is [(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol
PubChem CID177364899
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name[(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol
SMILESC=C/C=C(\C=C/C)[C@H]1CC[C@@H](CO)N1
InChIInChI=1S/C12H19NO/c1-3-5-10(6-4-2)12-8-7-11(9-14)13-12/h3-6,11-14H,1,7-9H2,2H3/b6-4-,10-5+/t11-,12+/m0/s1
InChIKeyPFIDDLLHZRHBHN-QXSYOMAPSA-N
XLogP1.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol
CID 138494336
(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine
CID 167026339
(2S,4E)-4-ethylidene-2-(tritiooxymethyl)pyrrolidine
CID 59062482
[5-[(4-Aminocyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-2-yl]-cyclohexa-1,5-dien-1-ylmethanol
CID 123158820
1-(ethylamino)-2,3,4,5-tetrahydro-1H-inden-2-ol
CID 123990062
1,2,3,4,5,6-Hexahydroisoquinolin-3-ylmethanol
CID 142459601
(1R,3Z)-4,6-dimethyl-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol
CID 155010717
(E)-2-methylidene-3-pyrrolidin-2-ylhex-3-en-1-ol
CID 170013186
(E)-2-(2-hydroxyethylamino)-1-(5-propylpyrrolidin-2-yl)pent-3-en-1-ol
CID 174315288
[(2S,5R)-5-[(2Z,4Z)-5-aminohepta-2,4-dien-4-yl]pyrrolidin-2-yl]methanol;ethane
CID 177364927
(4Z)-2-(propan-2-ylamino)-4-prop-1-en-2-ylhepta-4,6-dien-1-ol
CID 177955081
4-Cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)butan-1-ol
CID 177955143

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol (CID 177364899) is [(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol is C=C/C=C(\C=C/C)[C@H]1CC[C@@H](CO)N1.
What is the InChIKey of [(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is PFIDDLLHZRHBHN-QXSYOMAPSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-5-10(6-4-2)12-8-7-11(9-14)13-12/h3-6,11-14H,1,7-9H2,2H3/b6-4-,10-5+/t11-,12+/m0/s1.
What are the key properties of [(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol?
[(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 193.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 177364899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).