tert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate

C13H21NO4 — CID 90937815

IUPACtert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1CC(CC(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-9-6-10(7-11(15)17-5)14(8-9)12(16)18-13(2,3)4/h10H,1,6-8H2,2-5H3
InChIKeyYNPHZXAZYKVHNM-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate

tert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate (PubChem CID 90937815) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate
PubChem CID90937815
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1CC(CC(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-9-6-10(7-11(15)17-5)14(8-9)12(16)18-13(2,3)4/h10H,1,6-8H2,2-5H3
InChIKeyYNPHZXAZYKVHNM-UHFFFAOYSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 11075654
tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 12990562
tert-Butyl 2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 13425758
tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate
CID 132078082
tert-butyl (2S)-2-[(2R)-1-methoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 21626750
Tert-butyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate
CID 19978624
2-{1-[(Tert-butoxy)carbonyl]pyrrolidin-2-yl}prop-2-enoic acid
CID 23091778
tert-butyl (2S)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxopyrrolidine-1-carboxylate
CID 132078081
tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 155007259
tert-butyl (2R)-2-(3-ethoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate
CID 164901038
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetate
CID 6921824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate (CID 90937815) is tert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate is C=C1CC(CC(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate?
The InChIKey is YNPHZXAZYKVHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9-6-10(7-11(15)17-5)14(8-9)12(16)18-13(2,3)4/h10H,1,6-8H2,2-5H3.
What are the key properties of tert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate?
tert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methoxy-2-oxoethyl)-4-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 90937815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).