ethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C20H33F2N3O3 — CID 118295069

IUPACethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N4CC(F)(F)C[C@@H]4CO)CC3)C2)C1
InChIInChI=1S/C20H33F2N3O3/c1-2-28-18(27)24-8-5-19(13-24)9-16(10-19)23-6-3-15(4-7-23)25-14-20(21,22)11-17(25)12-26/h15-17,26H,2-14H2,1H3/t16?,17-,19?/m1/s1
InChIKeyQKTXQEYKBXLLNQ-TVRKMHQQSA-N
MW401.50 g/mol
LogP2.16
Rot. Bonds4

About ethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 118295069) has the molecular formula C20H33F2N3O3 and a molecular weight of 401.50 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID118295069
Molecular FormulaC20H33F2N3O3
Molecular Weight401.50 g/mol
Exact Mass401.25
IUPAC Nameethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N4CC(F)(F)C[C@@H]4CO)CC3)C2)C1
InChIInChI=1S/C20H33F2N3O3/c1-2-28-18(27)24-8-5-19(13-24)9-16(10-19)23-6-3-15(4-7-23)25-14-20(21,22)11-17(25)12-26/h15-17,26H,2-14H2,1H3/t16?,17-,19?/m1/s1
InChIKeyQKTXQEYKBXLLNQ-TVRKMHQQSA-N
XLogP2.16
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 118295069) is ethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(N4CC(F)(F)C[C@@H]4CO)CC3)C2)C1.
What is the InChIKey of ethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is QKTXQEYKBXLLNQ-TVRKMHQQSA-N. The full InChI is InChI=1S/C20H33F2N3O3/c1-2-28-18(27)24-8-5-19(13-24)9-16(10-19)23-6-3-15(4-7-23)25-14-20(21,22)11-17(25)12-26/h15-17,26H,2-14H2,1H3/t16?,17-,19?/m1/s1.
What are the key properties of ethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 118295069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).