ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate

C16H21NO2 — CID 100980748

IUPACethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)11-10-15-9-6-12-17(15)13-14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3/b11-10+/t15-/m1/s1
InChIKeyPRPPOEWKUCSXJF-AUECHBEKSA-N
MW259.35 g/mol
LogP2.77
Rot. Bonds5

About ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate

ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate (PubChem CID 100980748) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
PubChem CID100980748
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)11-10-15-9-6-12-17(15)13-14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3/b11-10+/t15-/m1/s1
InChIKeyPRPPOEWKUCSXJF-AUECHBEKSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate
CID 101355177
1-benzyl-2-[(E)-2-phenylethenyl]pyrrolidine
CID 10563534
1-benzyl-2-[(Z)-2-methoxyethenyl]piperidine
CID 102408699
1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine
CID 15867084
1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine
CID 130137463
ethyl N-[(1-benzylpyrrolidine-2-carbonyl)amino]carbamate
CID 60579128
sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide
CID 158394388
(2R)-1-benzyl-2-[(E)-3-phenylprop-1-enyl]piperidine
CID 11022672
ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate
CID 11292027
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate
CID 142709046

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate (CID 100980748) is ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1CCCN1Cc1ccccc1.
What is the InChIKey of ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate?
The InChIKey is PRPPOEWKUCSXJF-AUECHBEKSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-19-16(18)11-10-15-9-6-12-17(15)13-14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3/b11-10+/t15-/m1/s1.
What are the key properties of ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate has a molecular weight of 259.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate is sourced from PubChem (CID 100980748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).