2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid

C20H32FN3O4 — CID 135144805

IUPAC2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESO=C(O)N1CCC2(CC(N3CCC([C@@H]4CCCN4C(=O)OCCF)CC3)C2)C1
InChIInChI=1S/C20H32FN3O4/c21-6-11-28-19(27)24-7-1-2-17(24)15-3-8-22(9-4-15)16-12-20(13-16)5-10-23(14-20)18(25)26/h15-17H,1-14H2,(H,25,26)/t16?,17-,20?/m0/s1
InChIKeyMRXYYDDROXCXIT-GNZRSQJKSA-N
MW397.49 g/mol
LogP2.80
Rot. Bonds4

About 2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid

2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid (PubChem CID 135144805) has the molecular formula C20H32FN3O4 and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
PubChem CID135144805
Molecular FormulaC20H32FN3O4
Molecular Weight397.49 g/mol
Exact Mass397.24
IUPAC Name2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESO=C(O)N1CCC2(CC(N3CCC([C@@H]4CCCN4C(=O)OCCF)CC3)C2)C1
InChIInChI=1S/C20H32FN3O4/c21-6-11-28-19(27)24-7-1-2-17(24)15-3-8-22(9-4-15)16-12-20(13-16)5-10-23(14-20)18(25)26/h15-17H,1-14H2,(H,25,26)/t16?,17-,20?/m0/s1
InChIKeyMRXYYDDROXCXIT-GNZRSQJKSA-N
XLogP2.80
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The IUPAC name of 2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid (CID 135144805) is 2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid.
What is the SMILES notation for 2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The canonical SMILES for 2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid is O=C(O)N1CCC2(CC(N3CCC([C@@H]4CCCN4C(=O)OCCF)CC3)C2)C1.
What is the InChIKey of 2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The InChIKey is MRXYYDDROXCXIT-GNZRSQJKSA-N. The full InChI is InChI=1S/C20H32FN3O4/c21-6-11-28-19(27)24-7-1-2-17(24)15-3-8-22(9-4-15)16-12-20(13-16)5-10-23(14-20)18(25)26/h15-17H,1-14H2,(H,25,26)/t16?,17-,20?/m0/s1.
What are the key properties of 2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid has a molecular weight of 397.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid is sourced from PubChem (CID 135144805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).