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

C20H35F2N3O3 — CID 155147954

IUPACethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate
SMILESCCOC(=O)N1C(C)CC(N2CCC(N3CC(F)(F)C[C@@H]3CO)CC2)CC1C
InChIInChI=1S/C20H35F2N3O3/c1-4-28-19(27)25-14(2)9-17(10-15(25)3)23-7-5-16(6-8-23)24-13-20(21,22)11-18(24)12-26/h14-18,26H,4-13H2,1-3H3/t14?,15?,17?,18-/m1/s1
InChIKeyGVJUMHLAWGYUFF-MERWBDOTSA-N
MW403.51 g/mol
LogP2.55
Rot. Bonds4

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

ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 155147954) has the molecular formula C20H35F2N3O3 and a molecular weight of 403.51 g/mol. Its IUPAC name is ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate
PubChem CID155147954
Molecular FormulaC20H35F2N3O3
Molecular Weight403.51 g/mol
Exact Mass403.26
IUPAC Nameethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate
SMILESCCOC(=O)N1C(C)CC(N2CCC(N3CC(F)(F)C[C@@H]3CO)CC2)CC1C
InChIInChI=1S/C20H35F2N3O3/c1-4-28-19(27)25-14(2)9-17(10-15(25)3)23-7-5-16(6-8-23)24-13-20(21,22)11-18(24)12-26/h14-18,26H,4-13H2,1-3H3/t14?,15?,17?,18-/m1/s1
InChIKeyGVJUMHLAWGYUFF-MERWBDOTSA-N
XLogP2.55
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate (CID 155147954) is ethyl 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 ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate is CCOC(=O)N1C(C)CC(N2CCC(N3CC(F)(F)C[C@@H]3CO)CC2)CC1C.
What is the InChIKey of ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate?
The InChIKey is GVJUMHLAWGYUFF-MERWBDOTSA-N. The full InChI is InChI=1S/C20H35F2N3O3/c1-4-28-19(27)25-14(2)9-17(10-15(25)3)23-7-5-16(6-8-23)24-13-20(21,22)11-18(24)12-26/h14-18,26H,4-13H2,1-3H3/t14?,15?,17?,18-/m1/s1.
What are the key properties of ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate?
ethyl 4-[4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 403.51 g/mol, XLogP of 2.55, 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]-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 155147954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).