ethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde

C9H17NO2 — CID 163386421

IUPACethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde
SMILESC=C[C@@H]1C[C@@H](O)CN1C=O.CC
InChIInChI=1S/C7H11NO2.C2H6/c1-2-6-3-7(10)4-8(6)5-9;1-2/h2,5-7,10H,1,3-4H2;1-2H3/t6-,7-;/m1./s1
InChIKeyUKVWUCWLRSTIRR-ZJLYAJKPSA-N
MW171.24 g/mol
LogP0.79
Rot. Bonds2

About ethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde

ethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde (PubChem CID 163386421) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Nameethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde
PubChem CID163386421
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde
SMILESC=C[C@@H]1C[C@@H](O)CN1C=O.CC
InChIInChI=1S/C7H11NO2.C2H6/c1-2-6-3-7(10)4-8(6)5-9;1-2/h2,5-7,10H,1,3-4H2;1-2H3/t6-,7-;/m1./s1
InChIKeyUKVWUCWLRSTIRR-ZJLYAJKPSA-N
XLogP0.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2s,4r)-2-Allyl-4-hydroxy-1-methoxycarbonyl pyrrolidine
CID 101469363
tert-butyl (4R)-4-hydroxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 146165269
Methyl (2R,4S)-2-allyl-4-hydroxy-pyrrolidine-1-carboxylate
CID 162342084
tert-butyl (2R,3S)-2-ethenyl-3-hydroxypyrrolidine-1-carboxylate
CID 11009286
tert-butyl (2R,4S)-4-hydroxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 11845447
tert-butyl (2R,4R)-4-hydroxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 11847162
tert-butyl (2S,4S)-4-hydroxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 11847164
tert-butyl (2S,4R)-2-allyl-4-hydroxypyrrolidine-1-carboxylate
CID 11847313
Tert-butyl 4-hydroxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 20806431
tert-Butyl (2R,3R)-3-hydroxy-2-(prop-2-en-1-yl)pyrrolidine-1-carboxylate
CID 68396850
tert-butyl (2R,3S)-3-hydroxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 68396857
(2S,4R)-4-hydroxy-2-[(E)-4-methylpent-1-enyl]pyrrolidine-1-carboxylic acid
CID 68984326

Frequently Asked Questions

What is the IUPAC name of ethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde?
The IUPAC name of ethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde (CID 163386421) is ethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde.
What is the SMILES notation for ethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde?
The canonical SMILES for ethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde is C=C[C@@H]1C[C@@H](O)CN1C=O.CC.
What is the InChIKey of ethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde?
The InChIKey is UKVWUCWLRSTIRR-ZJLYAJKPSA-N. The full InChI is InChI=1S/C7H11NO2.C2H6/c1-2-6-3-7(10)4-8(6)5-9;1-2/h2,5-7,10H,1,3-4H2;1-2H3/t6-,7-;/m1./s1.
What are the key properties of ethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde?
ethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde has a molecular weight of 171.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,4R)-2-ethenyl-4-hydroxypyrrolidine-1-carbaldehyde is sourced from PubChem (CID 163386421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).