tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate

C14H23NO4 — CID 155007259

IUPACtert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate
SMILESC=C(C(=O)OC)[C@@]1(C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-10(11(16)18-6)14(5)8-7-9-15(14)12(17)19-13(2,3)4/h1,7-9H2,2-6H3/t14-/m1/s1
InChIKeyNRTXOJHRNQGHKO-CQSZACIVSA-N
MW269.34 g/mol
LogP2.51
Rot. Bonds2

About tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 155007259) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate
PubChem CID155007259
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate
SMILESC=C(C(=O)OC)[C@@]1(C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-10(11(16)18-6)14(5)8-7-9-15(14)12(17)19-13(2,3)4/h1,7-9H2,2-6H3/t14-/m1/s1
InChIKeyNRTXOJHRNQGHKO-CQSZACIVSA-N
XLogP2.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylate
CID 27281685
tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate
CID 177311829
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
(2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid
CID 67496277
1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate
CID 15212625
1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150937032
1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate
CID 90330161
tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 123872948
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate (CID 155007259) is tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate is C=C(C(=O)OC)[C@@]1(C)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is NRTXOJHRNQGHKO-CQSZACIVSA-N. The full InChI is InChI=1S/C14H23NO4/c1-10(11(16)18-6)14(5)8-7-9-15(14)12(17)19-13(2,3)4/h1,7-9H2,2-6H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 155007259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).