tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate

C16H29NO4 — CID 10828019

IUPACtert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)C(C)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-7-20-14(18)12(3)11(2)13-9-8-10-17(13)15(19)21-16(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyBTSDDRNNJLDHFT-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 10828019) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
PubChem CID10828019
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)C(C)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-7-20-14(18)12(3)11(2)13-9-8-10-17(13)15(19)21-16(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyBTSDDRNNJLDHFT-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (4r)-4-[(Tert-Butoxycarbonyl)amino]-5-[(3s)-2-Oxopyrrolidin-3-Yl]pentanoate
CID 137349401
diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate
CID 166440740
tert-Butyl 2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10801136
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 15102601
Tert-butyl 2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 58574582
Diethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate
CID 124121386
tert-Butyl (2R,4R)-2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate
CID 117927758
tert-Butyl (R)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 117927762
(S)-tert-butyl 2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118102735
(2S)-tert-butyl 4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 118102742
(2R)-tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118102743
1-(Tert-butoxycarbonyl)-2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine
CID 118102833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate (CID 10828019) is tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate is CCOC(=O)C(C)C(C)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is BTSDDRNNJLDHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-7-20-14(18)12(3)11(2)13-9-8-10-17(13)15(19)21-16(4,5)6/h11-13H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10828019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).