tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate

C19H27NO4 — CID 76769949

IUPACtert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-13-7-10-16(20)11-12-17(21)23-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
InChIKeyAFCIXHPLBHIIDH-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.91
Rot. Bonds5

About tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate

tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate (PubChem CID 76769949) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
PubChem CID76769949
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-13-7-10-16(20)11-12-17(21)23-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
InChIKeyAFCIXHPLBHIIDH-UHFFFAOYSA-N
XLogP3.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

O1-benzyl O2-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
CID 3009564
7-((S)-2-((R)-3-hydroxy-4-(3-(methoxymethyl)phenyl)butyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 44409742
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 56949974
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(1S,2S)-benzyl 2-((S)-2-formylpyrrolidine-1-carbonyl)cyclohexanecarboxylate
CID 10246840
7-{(R)-2-[(E)-3-Hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44269523
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate
CID 44523470
7-[(R)-2-((E)-3-Hydroxy-3-phenyl-propenyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44289969
Benzyl 2-oxopyrrolidine-1-carboxylate
CID 10932936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate (CID 76769949) is tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate?
The InChIKey is AFCIXHPLBHIIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-13-7-10-16(20)11-12-17(21)23-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3.
What are the key properties of tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 76769949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).