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

C20H34FN3O3 — CID 118294882

IUPACethyl 2-[4-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N4C[C@@H](F)C[C@@H]4CO)CC3)C2)C1
InChIInChI=1S/C20H34FN3O3/c1-2-27-19(26)23-8-5-20(14-23)10-18(11-20)22-6-3-16(4-7-22)24-12-15(21)9-17(24)13-25/h15-18,25H,2-14H2,1H3/t15-,17+,18?,20?/m0/s1
InChIKeyBOEACPBYTRPLBC-JQZVFVSYSA-N
MW383.51 g/mol
LogP1.87
Rot. Bonds4

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

ethyl 2-[4-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 118294882) has the molecular formula C20H34FN3O3 and a molecular weight of 383.51 g/mol. Its IUPAC name is ethyl 2-[4-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID118294882
Molecular FormulaC20H34FN3O3
Molecular Weight383.51 g/mol
Exact Mass383.26
IUPAC Nameethyl 2-[4-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N4C[C@@H](F)C[C@@H]4CO)CC3)C2)C1
InChIInChI=1S/C20H34FN3O3/c1-2-27-19(26)23-8-5-20(14-23)10-18(11-20)22-6-3-16(4-7-22)24-12-15(21)9-17(24)13-25/h15-18,25H,2-14H2,1H3/t15-,17+,18?,20?/m0/s1
InChIKeyBOEACPBYTRPLBC-JQZVFVSYSA-N
XLogP1.87
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.87
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,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 118294882) is ethyl 2-[4-[(2R,4S)-4-fluoro-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,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(N4C[C@@H](F)C[C@@H]4CO)CC3)C2)C1.
What is the InChIKey of ethyl 2-[4-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is BOEACPBYTRPLBC-JQZVFVSYSA-N. The full InChI is InChI=1S/C20H34FN3O3/c1-2-27-19(26)23-8-5-20(14-23)10-18(11-20)22-6-3-16(4-7-22)24-12-15(21)9-17(24)13-25/h15-18,25H,2-14H2,1H3/t15-,17+,18?,20?/m0/s1.
What are the key properties of ethyl 2-[4-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-[(2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 383.51 g/mol, XLogP of 1.87, 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,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 118294882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).