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

C21H35F2N3O3 — CID 118295083

IUPACethyl 2-[4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N4CC(F)(F)C[C@@H]4C(C)O)CC3)C2)C1
InChIInChI=1S/C21H35F2N3O3/c1-3-29-19(28)25-9-6-20(13-25)10-17(11-20)24-7-4-16(5-8-24)26-14-21(22,23)12-18(26)15(2)27/h15-18,27H,3-14H2,1-2H3/t15?,17?,18-,20?/m1/s1
InChIKeyXXTQIUBEGAIVNV-DQYDVZSKSA-N
MW415.53 g/mol
LogP2.55
Rot. Bonds4

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

ethyl 2-[4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 118295083) has the molecular formula C21H35F2N3O3 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID118295083
Molecular FormulaC21H35F2N3O3
Molecular Weight415.53 g/mol
Exact Mass415.26
IUPAC Nameethyl 2-[4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N4CC(F)(F)C[C@@H]4C(C)O)CC3)C2)C1
InChIInChI=1S/C21H35F2N3O3/c1-3-29-19(28)25-9-6-20(13-25)10-17(11-20)24-7-4-16(5-8-24)26-14-21(22,23)12-18(26)15(2)27/h15-18,27H,3-14H2,1-2H3/t15?,17?,18-,20?/m1/s1
InChIKeyXXTQIUBEGAIVNV-DQYDVZSKSA-N
XLogP2.55
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.55
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-(1-hydroxyethyl)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-(1-hydroxyethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 118295083) is ethyl 2-[4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)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-(1-hydroxyethyl)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-(1-hydroxyethyl)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]4C(C)O)CC3)C2)C1.
What is the InChIKey of ethyl 2-[4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is XXTQIUBEGAIVNV-DQYDVZSKSA-N. The full InChI is InChI=1S/C21H35F2N3O3/c1-3-29-19(28)25-9-6-20(13-25)10-17(11-20)24-7-4-16(5-8-24)26-14-21(22,23)12-18(26)15(2)27/h15-18,27H,3-14H2,1-2H3/t15?,17?,18-,20?/m1/s1.
What are the key properties of ethyl 2-[4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 2.55, 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-(1-hydroxyethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 118295083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).