benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate

C16H21NO2 — CID 139425827

IUPACbenzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate
SMILESC/C=C/CC1(C(=O)OCc2ccccc2)CCCN1
InChIInChI=1S/C16H21NO2/c1-2-3-10-16(11-7-12-17-16)15(18)19-13-14-8-5-4-6-9-14/h2-6,8-9,17H,7,10-13H2,1H3/b3-2+
InChIKeyFKKUZNMDDOXWRQ-NSCUHMNNSA-N
MW259.35 g/mol
LogP2.82
Rot. Bonds5

About benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate

benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate (PubChem CID 139425827) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate
PubChem CID139425827
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namebenzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate
SMILESC/C=C/CC1(C(=O)OCc2ccccc2)CCCN1
InChIInChI=1S/C16H21NO2/c1-2-3-10-16(11-7-12-17-16)15(18)19-13-14-8-5-4-6-9-14/h2-6,8-9,17H,7,10-13H2,1H3/b3-2+
InChIKeyFKKUZNMDDOXWRQ-NSCUHMNNSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.82
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

2-[(E)-but-2-enyl]pyrrolidine-2-carboxylic acid
CID 115563173
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate
CID 153335198
(4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate
CID 83071204
2-(3-phenylmethoxypropyl)pyrrolidine-2-carboxamide
CID 173103378
benzyl N-[(2S)-2-methylpyrrolidine-2-carbonyl]carbamate
CID 141351326
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
(2-benzylpyrrolidin-2-yl)-phenylmethanone
CID 594890
cyclopropyl-[2-(phenylmethoxymethyl)pyrrolidin-2-yl]methanone;ethane;propane
CID 170595415
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate
CID 70554179

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate (CID 139425827) is benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate is C/C=C/CC1(C(=O)OCc2ccccc2)CCCN1.
What is the InChIKey of benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate?
The InChIKey is FKKUZNMDDOXWRQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-3-10-16(11-7-12-17-16)15(18)19-13-14-8-5-4-6-9-14/h2-6,8-9,17H,7,10-13H2,1H3/b3-2+.
What are the key properties of benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate?
benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139425827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).