ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

About ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 135170174) has the molecular formula C22H35FN4O3 and a molecular weight of 422.55 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Name	ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID	135170174
Molecular Formula	C22H35FN4O3
Molecular Weight	422.55 g/mol
Exact Mass	422.27
IUPAC Name	ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILES	CCOC(=O)N1CCC2(CC(N3CC=C([C@@H]4CCCN4C(=O)NCCF)CC3)C2)C1
InChI	InChI=1S/C22H35FN4O3/c1-2-30-21(29)26-13-7-22(16-26)14-18(15-22)25-11-5-17(6-12-25)19-4-3-10-27(19)20(28)24-9-8-23/h5,18-19H,2-4,6-16H2,1H3,(H,24,28)/t18?,19-,22?/m0/s1
InChIKey	GDGMWCWOPONWJY-LVIWNVNYSA-N
XLogP	2.77
TPSA	65.12 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 135170174) is ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CC=C([C@@H]4CCCN4C(=O)NCCF)CC3)C2)C1.

What is the InChIKey of ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is GDGMWCWOPONWJY-LVIWNVNYSA-N. The full InChI is InChI=1S/C22H35FN4O3/c1-2-30-21(29)26-13-7-22(16-26)14-18(15-22)25-11-5-17(6-12-25)19-4-3-10-27(19)20(28)24-9-8-23/h5,18-19H,2-4,6-16H2,1H3,(H,24,28)/t18?,19-,22?/m0/s1.

What are the key properties of ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 135170174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).