ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate

C18H31F2N3O3 — CID 126555488

IUPACethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(N3CC(F)(F)C[C@@H]3CO)CC2)CC1
InChIInChI=1S/C18H31F2N3O3/c1-2-26-17(25)22-9-3-14(4-10-22)21-7-5-15(6-8-21)23-13-18(19,20)11-16(23)12-24/h14-16,24H,2-13H2,1H3/t16-/m1/s1
InChIKeyREKLQAWMONPEEZ-MRXNPFEDSA-N
MW375.46 g/mol
LogP1.77
Rot. Bonds4

About ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 126555488) has the molecular formula C18H31F2N3O3 and a molecular weight of 375.46 g/mol. Its IUPAC name is ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID126555488
Molecular FormulaC18H31F2N3O3
Molecular Weight375.46 g/mol
Exact Mass375.23
IUPAC Nameethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(N3CC(F)(F)C[C@@H]3CO)CC2)CC1
InChIInChI=1S/C18H31F2N3O3/c1-2-26-17(25)22-9-3-14(4-10-22)21-7-5-15(6-8-21)23-13-18(19,20)11-16(23)12-24/h14-16,24H,2-13H2,1H3/t16-/m1/s1
InChIKeyREKLQAWMONPEEZ-MRXNPFEDSA-N
XLogP1.77
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-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
Tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 126557141
tert-butyl 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 126557144
4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 146279155
tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 146288076
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
butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167527174

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate (CID 126555488) is ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC(N3CC(F)(F)C[C@@H]3CO)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is REKLQAWMONPEEZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H31F2N3O3/c1-2-26-17(25)22-9-3-14(4-10-22)21-7-5-15(6-8-21)23-13-18(19,20)11-16(23)12-24/h14-16,24H,2-13H2,1H3/t16-/m1/s1.
What are the key properties of ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 375.46 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126555488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).