tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate

C18H25NO4 — CID 74889513

IUPACtert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1cccc(C2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)14-9-6-8-13(12-14)15-10-7-11-19(15)17(21)23-18(2,3)4/h6,8-9,12,15H,5,7,10-11H2,1-4H3
InChIKeyZWRTWRRZEZUJSL-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate

tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate (PubChem CID 74889513) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
PubChem CID74889513
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1cccc(C2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)14-9-6-8-13(12-14)15-10-7-11-19(15)17(21)23-18(2,3)4/h6,8-9,12,15H,5,7,10-11H2,1-4H3
InChIKeyZWRTWRRZEZUJSL-UHFFFAOYSA-N
XLogP3.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl 2-(3-trimethylsilylphenyl)pyrrolidine-1-carboxylate
CID 71207301
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
ethyl 2-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate
CID 164571896
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid
CID 125003137
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate (CID 74889513) is tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate is CCOC(=O)c1cccc(C2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is ZWRTWRRZEZUJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-22-16(20)14-9-6-8-13(12-14)15-10-7-11-19(15)17(21)23-18(2,3)4/h6,8-9,12,15H,5,7,10-11H2,1-4H3.
What are the key properties of tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 74889513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).