methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate

C19H33F2N3O3 — CID 155147908

IUPACmethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate
SMILESCOC(=O)N1C(C)CC(N2CCC(N3CC(F)(F)C[C@@H]3CO)CC2)CC1C
InChIInChI=1S/C19H33F2N3O3/c1-13-8-16(9-14(2)24(13)18(26)27-3)22-6-4-15(5-7-22)23-12-19(20,21)10-17(23)11-25/h13-17,25H,4-12H2,1-3H3/t13?,14?,16?,17-/m1/s1
InChIKeyOKMIESHYRWYVHM-UJCFSERGSA-N
MW389.49 g/mol
LogP2.16
Rot. Bonds3

About methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate

methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 155147908) has the molecular formula C19H33F2N3O3 and a molecular weight of 389.49 g/mol. Its IUPAC name is methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate
PubChem CID155147908
Molecular FormulaC19H33F2N3O3
Molecular Weight389.49 g/mol
Exact Mass389.25
IUPAC Namemethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate
SMILESCOC(=O)N1C(C)CC(N2CCC(N3CC(F)(F)C[C@@H]3CO)CC2)CC1C
InChIInChI=1S/C19H33F2N3O3/c1-13-8-16(9-14(2)24(13)18(26)27-3)22-6-4-15(5-7-22)23-12-19(20,21)10-17(23)11-25/h13-17,25H,4-12H2,1-3H3/t13?,14?,16?,17-/m1/s1
InChIKeyOKMIESHYRWYVHM-UJCFSERGSA-N
XLogP2.16
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 118294836
4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 118294956
Ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123245316
Tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 123440624
Ethyl 4-[4-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123757314
ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 126555488
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
[4-[4-[4,4-Difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate
CID 153377401
ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate
CID 155147954
4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 174931001

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate (CID 155147908) is methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate is COC(=O)N1C(C)CC(N2CCC(N3CC(F)(F)C[C@@H]3CO)CC2)CC1C.
What is the InChIKey of methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate?
The InChIKey is OKMIESHYRWYVHM-UJCFSERGSA-N. The full InChI is InChI=1S/C19H33F2N3O3/c1-13-8-16(9-14(2)24(13)18(26)27-3)22-6-4-15(5-7-22)23-12-19(20,21)10-17(23)11-25/h13-17,25H,4-12H2,1-3H3/t13?,14?,16?,17-/m1/s1.
What are the key properties of methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate?
methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 389.49 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 155147908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).