[(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate

C17H23NO2 — CID 155056332

IUPAC[(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CNC[C@@]1(C)C(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-4-8-15-11-18-12-17(15,3)16(19)20-13(2)14-9-6-5-7-10-14/h4-7,9-10,13,15,18H,1,8,11-12H2,2-3H3/t13-,15+,17-/m1/s1
InChIKeyGYCZRRNCMHPKFP-UKPHBRMFSA-N
MW273.38 g/mol
LogP3.09
Rot. Bonds5

About [(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate

[(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 155056332) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID155056332
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name[(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CNC[C@@]1(C)C(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-4-8-15-11-18-12-17(15,3)16(19)20-13(2)14-9-6-5-7-10-14/h4-7,9-10,13,15,18H,1,8,11-12H2,2-3H3/t13-,15+,17-/m1/s1
InChIKeyGYCZRRNCMHPKFP-UKPHBRMFSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.09
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

[(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155627409
1-phenylethyl N-prop-2-enylcarbamate
CID 67912904
1-phenylethyl prop-2-enoate
CID 175321764
phenacyl (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
CID 118216035
phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155033630
[(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175775333
ethenyl 1-phenylethyl carbonate
CID 11008749
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
1-phenylethyl 1-aminocycloheptane-1-carboxylate
CID 61279460
1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 61279063
[(1R)-1-phenylethyl] (3R,4S)-3-azido-1-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 164837590

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of [(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate (CID 155056332) is [(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for [(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for [(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate is C=CC[C@H]1CNC[C@@]1(C)C(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is GYCZRRNCMHPKFP-UKPHBRMFSA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-8-15-11-18-12-17(15,3)16(19)20-13(2)14-9-6-5-7-10-14/h4-7,9-10,13,15,18H,1,8,11-12H2,2-3H3/t13-,15+,17-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate?
[(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 155056332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).