tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate

C13H19NO4 — CID 176931469

IUPACtert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C#C[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-8-7-10(9-14)5-6-11(15)17-4/h10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyITJVDKSHSABONP-JTQLQIEISA-N
MW253.30 g/mol
LogP1.42
Rot. Bonds

About tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate (PubChem CID 176931469) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
PubChem CID176931469
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C#C[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-8-7-10(9-14)5-6-11(15)17-4/h10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyITJVDKSHSABONP-JTQLQIEISA-N
XLogP1.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate
CID 11572376
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate
CID 171092842
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
CID 124510040
tert-butyl (3S,4S)-4-hydroxy-3-(methylamino)piperidine-1-carboxylate
CID 134482174
tert-butyl (3R)-3-ethynylazepane-1-carboxylate
CID 124677357
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate (CID 176931469) is tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate is COC(=O)C#C[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate?
The InChIKey is ITJVDKSHSABONP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-8-7-10(9-14)5-6-11(15)17-4/h10H,7-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 176931469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).