ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate

C22H30FN3O3 — CID 143859656

IUPACethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(N2CCC(N3c4cc(F)ccc4CC4OC43)CC2)C1
InChIInChI=1S/C22H30FN3O3/c1-3-28-21(27)24-11-8-22(2,14-24)25-9-6-17(7-10-25)26-18-13-16(23)5-4-15(18)12-19-20(26)29-19/h4-5,13,17,19-20H,3,6-12,14H2,1-2H3
InChIKeyNHJWKRIXSHPFNS-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.00
Rot. Bonds3

About ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate

ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 143859656) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
PubChem CID143859656
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Nameethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(N2CCC(N3c4cc(F)ccc4CC4OC43)CC2)C1
InChIInChI=1S/C22H30FN3O3/c1-3-28-21(27)24-11-8-22(2,14-24)25-9-6-17(7-10-25)26-18-13-16(23)5-4-15(18)12-19-20(26)29-19/h4-5,13,17,19-20H,3,6-12,14H2,1-2H3
InChIKeyNHJWKRIXSHPFNS-UHFFFAOYSA-N
XLogP3.00
TPSA48.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
CID 143859638
ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
CID 162194377
methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate)
CID 162222200
ethyl (3R)-3-methyl-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 97291667
ethyl 4-methyl-4-[4-(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 66757233
3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid
CID 68632317
ethyl 4-[1-(2,5-dimethylfuran-3-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433428
but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen
CID 143776524
ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen
CID 143859631
ethyl 4-(5-fluoro-1-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59433688
oxolan-3-yl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 59613139
3-[4-(5-fluoro-6-methyl-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid
CID 68632791

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate (CID 143859656) is ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate is CCOC(=O)N1CCC(C)(N2CCC(N3c4cc(F)ccc4CC4OC43)CC2)C1.
What is the InChIKey of ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is NHJWKRIXSHPFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-3-28-21(27)24-11-8-22(2,14-24)25-9-6-17(7-10-25)26-18-13-16(23)5-4-15(18)12-19-20(26)29-19/h4-5,13,17,19-20H,3,6-12,14H2,1-2H3.
What are the key properties of ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?
ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 143859656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).