tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate

C15H19N3O3 — CID 176805973

IUPACtert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate
SMILES[C-]#[N+][C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cc[nH]c(=O)c1
InChIInChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)18-8-11(12(9-18)16-4)10-5-6-17-13(19)7-10/h5-7,11-12H,8-9H2,1-3H3,(H,17,19)/t11-,12+/m0/s1
InChIKeyZBDVWRAXCJYZPT-NWDGAFQWSA-N
MW289.34 g/mol
LogP2.00
Rot. Bonds1

About tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate (PubChem CID 176805973) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate
PubChem CID176805973
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nametert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate
SMILES[C-]#[N+][C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cc[nH]c(=O)c1
InChIInChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)18-8-11(12(9-18)16-4)10-5-6-17-13(19)7-10/h5-7,11-12H,8-9H2,1-3H3,(H,17,19)/t11-,12+/m0/s1
InChIKeyZBDVWRAXCJYZPT-NWDGAFQWSA-N
XLogP2.00
TPSA66.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-methyl-4-(2-oxo-1H-pyridin-4-yl)piperazine-1-carboxylate
CID 69105535
tert-butyl 3-amino-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)pyrrolidine-1-carboxylate
CID 76847540
tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 21350374
tert-butyl 3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 66715325
tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 170903499
tert-butyl (4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 154555062
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 170905133
tert-butyl (3R,4R)-3-amino-4-[3-(difluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 86337986
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate (CID 176805973) is tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate is [C-]#[N+][C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cc[nH]c(=O)c1.
What is the InChIKey of tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is ZBDVWRAXCJYZPT-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,3)21-14(20)18-8-11(12(9-18)16-4)10-5-6-17-13(19)7-10/h5-7,11-12H,8-9H2,1-3H3,(H,17,19)/t11-,12+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 176805973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).