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

C19H31F2N3O4 — CID 149365369

IUPACmethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(=O)N1C2COCC1CC(N1CCC(N3CC(F)(F)C[C@@H]3CO)CC1)C2
InChIInChI=1S/C19H31F2N3O4/c1-27-18(26)24-15-6-14(7-16(24)11-28-10-15)22-4-2-13(3-5-22)23-12-19(20,21)8-17(23)9-25/h13-17,25H,2-12H2,1H3/t14?,15?,16?,17-/m1/s1
InChIKeyYISWVCHTPYMFGD-VKFIQFPUSA-N
MW403.47 g/mol
LogP1.15
Rot. Bonds3

About 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

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 (PubChem CID 149365369) has the molecular formula C19H31F2N3O4 and a molecular weight of 403.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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 CID149365369
Molecular FormulaC19H31F2N3O4
Molecular Weight403.47 g/mol
Exact Mass403.23
IUPAC Namemethyl 7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(=O)N1C2COCC1CC(N1CCC(N3CC(F)(F)C[C@@H]3CO)CC1)C2
InChIInChI=1S/C19H31F2N3O4/c1-27-18(26)24-15-6-14(7-16(24)11-28-10-15)22-4-2-13(3-5-22)23-12-19(20,21)8-17(23)9-25/h13-17,25H,2-12H2,1H3/t14?,15?,16?,17-/m1/s1
InChIKeyYISWVCHTPYMFGD-VKFIQFPUSA-N
XLogP1.15
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1C2COCC1CC(N1CCC(N3CC(F)(F)C[C@@H]3CO)CC1)C2.
What is the InChIKey of 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?
The InChIKey is YISWVCHTPYMFGD-VKFIQFPUSA-N. The full InChI is InChI=1S/C19H31F2N3O4/c1-27-18(26)24-15-6-14(7-16(24)11-28-10-15)22-4-2-13(3-5-22)23-12-19(20,21)8-17(23)9-25/h13-17,25H,2-12H2,1H3/t14?,15?,16?,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 403.47 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149365369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).