benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate

C19H25NO4 — CID 139725156

IUPACbenzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(=C[C@H]1CCCN1C(=O)OCc1ccccc1)CC
InChIInChI=1S/C19H25NO4/c1-3-16(18(21)23-4-2)13-17-11-8-12-20(17)19(22)24-14-15-9-6-5-7-10-15/h5-7,9-10,13,17H,3-4,8,11-12,14H2,1-2H3/t17-/m1/s1
InChIKeyRSWQTOQARNTQRO-QGZVFWFLSA-N
MW331.41 g/mol
LogP3.69
Rot. Bonds6

About benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate

benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate (PubChem CID 139725156) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate
PubChem CID139725156
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namebenzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(=C[C@H]1CCCN1C(=O)OCc1ccccc1)CC
InChIInChI=1S/C19H25NO4/c1-3-16(18(21)23-4-2)13-17-11-8-12-20(17)19(22)24-14-15-9-6-5-7-10-15/h5-7,9-10,13,17H,3-4,8,11-12,14H2,1-2H3/t17-/m1/s1
InChIKeyRSWQTOQARNTQRO-QGZVFWFLSA-N
XLogP3.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
CID 102467264
benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 7102093
benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 12046407
benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate
CID 85295886
tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 87793968
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434
benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 57325719
benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
CID 10924612
benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate
CID 101141607
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
ethyl 2-phenylmethoxyazepane-1-carboxylate
CID 141418493

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate (CID 139725156) is benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate is CCOC(=O)C(=C[C@H]1CCCN1C(=O)OCc1ccccc1)CC.
What is the InChIKey of benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate?
The InChIKey is RSWQTOQARNTQRO-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-16(18(21)23-4-2)13-17-11-8-12-20(17)19(22)24-14-15-9-6-5-7-10-15/h5-7,9-10,13,17H,3-4,8,11-12,14H2,1-2H3/t17-/m1/s1.
What are the key properties of benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate?
benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139725156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).