benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate

C14H17NO3 — CID 58473027

IUPACbenzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
SMILESC=C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C14H17NO3/c1-2-12-8-15(9-13(12)16)14(17)18-10-11-6-4-3-5-7-11/h2-7,12-13,16H,1,8-10H2/t12-,13-/m0/s1
InChIKeySURBGBXZQCEZPR-STQMWFEESA-N
MW247.29 g/mol
LogP1.80
Rot. Bonds3

About benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate

benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 58473027) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
PubChem CID58473027
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
SMILESC=C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C14H17NO3/c1-2-12-8-15(9-13(12)16)14(17)18-10-11-6-4-3-5-7-11/h2-7,12-13,16H,1,8-10H2/t12-,13-/m0/s1
InChIKeySURBGBXZQCEZPR-STQMWFEESA-N
XLogP1.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 89090444
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87886908
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
CID 42638861

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate (CID 58473027) is benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate is C=C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O.
What is the InChIKey of benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is SURBGBXZQCEZPR-STQMWFEESA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-12-8-15(9-13(12)16)14(17)18-10-11-6-4-3-5-7-11/h2-7,12-13,16H,1,8-10H2/t12-,13-/m0/s1.
What are the key properties of benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate?
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58473027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).