benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate

C15H19NO3 — CID 7102093

IUPACbenzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1/C=C/CO
InChIInChI=1S/C15H19NO3/c17-11-5-9-14-8-4-10-16(14)15(18)19-12-13-6-2-1-3-7-13/h1-3,5-7,9,14,17H,4,8,10-12H2/b9-5+/t14-/m1/s1
InChIKeyXRVPHGWCSXRKAY-VZUFXWRPSA-N
MW261.32 g/mol
LogP2.34
Rot. Bonds4

About benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 7102093) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID7102093
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namebenzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1/C=C/CO
InChIInChI=1S/C15H19NO3/c17-11-5-9-14-8-4-10-16(14)15(18)19-12-13-6-2-1-3-7-13/h1-3,5-7,9,14,17H,4,8,10-12H2/b9-5+/t14-/m1/s1
InChIKeyXRVPHGWCSXRKAY-VZUFXWRPSA-N
XLogP2.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.34
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

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CID 139725156
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
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CID 101038867

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate (CID 7102093) is benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H]1/C=C/CO.
What is the InChIKey of benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is XRVPHGWCSXRKAY-VZUFXWRPSA-N. The full InChI is InChI=1S/C15H19NO3/c17-11-5-9-14-8-4-10-16(14)15(18)19-12-13-6-2-1-3-7-13/h1-3,5-7,9,14,17H,4,8,10-12H2/b9-5+/t14-/m1/s1.
What are the key properties of benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 7102093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).