2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol

C17H25NO2 — CID 15720197

IUPAC2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol
SMILESC=C(OCC)C(C)(O)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C17H25NO2/c1-4-20-14(2)17(3,19)16-11-8-12-18(16)13-15-9-6-5-7-10-15/h5-7,9-10,16,19H,2,4,8,11-13H2,1,3H3/t16-,17?/m0/s1
InChIKeyVLKGCYXRVOYTPV-BHWOMJMDSA-N
MW275.39 g/mol
LogP2.95
Rot. Bonds6

About 2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol

2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol (PubChem CID 15720197) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol.

Molecular Properties

Compound Name2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol
PubChem CID15720197
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol
SMILESC=C(OCC)C(C)(O)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C17H25NO2/c1-4-20-14(2)17(3,19)16-11-8-12-18(16)13-15-9-6-5-7-10-15/h5-7,9-10,16,19H,2,4,8,11-13H2,1,3H3/t16-,17?/m0/s1
InChIKeyVLKGCYXRVOYTPV-BHWOMJMDSA-N
XLogP2.95
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzylpiperidin-2-yl)-1,1,1-trifluoropropan-2-ol
CID 83982308
2-[1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-yl]propan-2-ol
CID 110009559
[(2S)-1-benzylpyrrolidin-2-yl]-dinaphthalen-1-ylmethanol
CID 53235722
ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
CID 100980748
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307
lithium [(2S)-1-benzylpyrrolidin-2-yl]-diphenylmethanolate
CID 102371983
ethyl N-[(1-benzylpyrrolidine-2-carbonyl)amino]carbamate
CID 60579128
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
1-benzyl-2-methoxypiperidin-3-ol
CID 70527191
(2S)-1-benzyl-2-(dimethoxymethyl)pyrrolidine
CID 11715624
ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate
CID 146168791
[(2R)-1-benzylazetidin-2-yl]-diphenylmethanol
CID 12035662

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol?
The IUPAC name of 2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol (CID 15720197) is 2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol.
What is the SMILES notation for 2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol?
The canonical SMILES for 2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol is C=C(OCC)C(C)(O)[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of 2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol?
The InChIKey is VLKGCYXRVOYTPV-BHWOMJMDSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-20-14(2)17(3,19)16-11-8-12-18(16)13-15-9-6-5-7-10-15/h5-7,9-10,16,19H,2,4,8,11-13H2,1,3H3/t16-,17?/m0/s1.
What are the key properties of 2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol?
2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol has a molecular weight of 275.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-benzylpyrrolidin-2-yl]-3-ethoxybut-3-en-2-ol is sourced from PubChem (CID 15720197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).