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

C18H29F2N3O4 — CID 174219182

IUPAC7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)N1C2COCC1CC(N1CCC(N3CC(F)(F)C[C@@H]3CO)CC1)C2
InChIInChI=1S/C18H29F2N3O4/c19-18(20)7-16(8-24)22(11-18)12-1-3-21(4-2-12)13-5-14-9-27-10-15(6-13)23(14)17(25)26/h12-16,24H,1-11H2,(H,25,26)/t13?,14?,15?,16-/m1/s1
InChIKeyJAROGEZPIZNGTQ-LGGPCSOHSA-N
MW389.44 g/mol
LogP1.06
Rot. Bonds3

About 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

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 (PubChem CID 174219182) has the molecular formula C18H29F2N3O4 and a molecular weight of 389.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID174219182
Molecular FormulaC18H29F2N3O4
Molecular Weight389.44 g/mol
Exact Mass389.21
IUPAC Name7-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)N1C2COCC1CC(N1CCC(N3CC(F)(F)C[C@@H]3CO)CC1)C2
InChIInChI=1S/C18H29F2N3O4/c19-18(20)7-16(8-24)22(11-18)12-1-3-21(4-2-12)13-5-14-9-27-10-15(6-13)23(14)17(25)26/h12-16,24H,1-11H2,(H,25,26)/t13?,14?,15?,16-/m1/s1
InChIKeyJAROGEZPIZNGTQ-LGGPCSOHSA-N
XLogP1.06
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)N1C2COCC1CC(N1CCC(N3CC(F)(F)C[C@@H]3CO)CC1)C2.
What is the InChIKey of 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?
The InChIKey is JAROGEZPIZNGTQ-LGGPCSOHSA-N. The full InChI is InChI=1S/C18H29F2N3O4/c19-18(20)7-16(8-24)22(11-18)12-1-3-21(4-2-12)13-5-14-9-27-10-15(6-13)23(14)17(25)26/h12-16,24H,1-11H2,(H,25,26)/t13?,14?,15?,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 389.44 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174219182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).