ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H33F2N3O4 — CID 146279022

IUPACethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2COCC1CC(N1CCC(N3CC(F)(F)C[C@@H]3CO)CC1)C2
InChIInChI=1S/C20H33F2N3O4/c1-2-29-19(27)25-16-7-15(8-17(25)12-28-11-16)23-5-3-14(4-6-23)24-13-20(21,22)9-18(24)10-26/h14-18,26H,2-13H2,1H3/t15?,16?,17?,18-/m1/s1
InChIKeyKFVGELDEEISAQT-VHYNJHTPSA-N
MW417.50 g/mol
LogP1.54
Rot. Bonds4

About ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 146279022) has the molecular formula C20H33F2N3O4 and a molecular weight of 417.50 g/mol. Its IUPAC name is ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID146279022
Molecular FormulaC20H33F2N3O4
Molecular Weight417.50 g/mol
Exact Mass417.24
IUPAC Nameethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2COCC1CC(N1CCC(N3CC(F)(F)C[C@@H]3CO)CC1)C2
InChIInChI=1S/C20H33F2N3O4/c1-2-29-19(27)25-16-7-15(8-17(25)12-28-11-16)23-5-3-14(4-6-23)24-13-20(21,22)9-18(24)10-26/h14-18,26H,2-13H2,1H3/t15?,16?,17?,18-/m1/s1
InChIKeyKFVGELDEEISAQT-VHYNJHTPSA-N
XLogP1.54
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

methyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 149365369
methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate
CID 155147908
ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate
CID 155147954
7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 174219182

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 146279022) is ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCOC(=O)N1C2COCC1CC(N1CCC(N3CC(F)(F)C[C@@H]3CO)CC1)C2.
What is the InChIKey of ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is KFVGELDEEISAQT-VHYNJHTPSA-N. The full InChI is InChI=1S/C20H33F2N3O4/c1-2-29-19(27)25-16-7-15(8-17(25)12-28-11-16)23-5-3-14(4-6-23)24-13-20(21,22)9-18(24)10-26/h14-18,26H,2-13H2,1H3/t15?,16?,17?,18-/m1/s1.
What are the key properties of ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 417.50 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 146279022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).