tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate

C14H17ClN2O3 — CID 118348145

IUPACtert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)nc2)C1=O
InChIInChI=1S/C14H17ClN2O3/c1-14(2,3)20-13(19)17-7-6-10(12(17)18)9-4-5-11(15)16-8-9/h4-5,8,10H,6-7H2,1-3H3
InChIKeyDHKMCSGFCHWAPM-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.99
Rot. Bonds1

About tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 118348145) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID118348145
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Nametert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)nc2)C1=O
InChIInChI=1S/C14H17ClN2O3/c1-14(2,3)20-13(19)17-7-6-10(12(17)18)9-4-5-11(15)16-8-9/h4-5,8,10H,6-7H2,1-3H3
InChIKeyDHKMCSGFCHWAPM-UHFFFAOYSA-N
XLogP2.99
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 10357179
tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11290241
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate
CID 156755217
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
CID 76685501
tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 175662196
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647875
tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate
CID 71630952
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
CID 11417270
tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate (CID 118348145) is tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Cl)nc2)C1=O.
What is the InChIKey of tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is DHKMCSGFCHWAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-14(2,3)20-13(19)17-7-6-10(12(17)18)9-4-5-11(15)16-8-9/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 296.75 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 118348145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).