tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate

C19H25NO4 — CID 66750341

IUPACtert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-13-5-6-16(20)12-9-14-7-10-15(11-8-14)17(21)23-4/h7-12,16H,5-6,13H2,1-4H3/b12-9+
InChIKeySZAMFNYROKPQKH-FMIVXFBMSA-N
MW331.41 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 66750341) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID66750341
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-13-5-6-16(20)12-9-14-7-10-15(11-8-14)17(21)23-4/h7-12,16H,5-6,13H2,1-4H3/b12-9+
InChIKeySZAMFNYROKPQKH-FMIVXFBMSA-N
XLogP3.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-((R)-2-((S)-3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoate
CID 10291963
4-(2-((R)-2-((S)-3-hydroxyhept-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoate
CID 44442327
4-[2-[(2R)-2-[(E,3S)-3-hydroxynon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455236
Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 756589
4-(2-((R)-2-((S,E)-3-hydroxy-4-(3-(methoxymethyl)phenyl)but-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 11339240
4-[2-[(2R)-2-[(1E,3Z)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44442331
4-(2-((R)-2-(4-methylocta-1,3-dienyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 9975502
4-(2-((R)-2-(3-methylocta-1,3-dienyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 10089562
4-[2-[(2R)-2-[(1Z,3E)-3-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10247632
(R)-4-(2-(2-(4-methylpenta-1,3-dienyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 10448293
4-(2-pyrrolidin-1-yl-pentanoyl)benzoic acid methyl Ester
CID 11415039
4-[2-[(2R)-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate (CID 66750341) is tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate is COC(=O)c1ccc(/C=C/C2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is SZAMFNYROKPQKH-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-13-5-6-16(20)12-9-14-7-10-15(11-8-14)17(21)23-4/h7-12,16H,5-6,13H2,1-4H3/b12-9+.
What are the key properties of tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66750341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).