ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate

C21H38FN3O3 — CID 174317618

IUPACethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)CCC1(C)CC(N2CCC(N3C[C@H](F)C[C@@H]3CO)CC2)C1
InChIInChI=1S/C21H38FN3O3/c1-4-28-20(27)23(3)10-7-21(2)12-19(13-21)24-8-5-17(6-9-24)25-14-16(22)11-18(25)15-26/h16-19,26H,4-15H2,1-3H3/t16-,18-,19?,21?/m1/s1
InChIKeyHDLNCQYKYFKKPC-BGNPPQISSA-N
MW399.55 g/mol
LogP2.50
Rot. Bonds7

About ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate

ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate (PubChem CID 174317618) has the molecular formula C21H38FN3O3 and a molecular weight of 399.55 g/mol. Its IUPAC name is ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate
PubChem CID174317618
Molecular FormulaC21H38FN3O3
Molecular Weight399.55 g/mol
Exact Mass399.29
IUPAC Nameethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)CCC1(C)CC(N2CCC(N3C[C@H](F)C[C@@H]3CO)CC2)C1
InChIInChI=1S/C21H38FN3O3/c1-4-28-20(27)23(3)10-7-21(2)12-19(13-21)24-8-5-17(6-9-24)25-14-16(22)11-18(25)15-26/h16-19,26H,4-15H2,1-3H3/t16-,18-,19?,21?/m1/s1
InChIKeyHDLNCQYKYFKKPC-BGNPPQISSA-N
XLogP2.50
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate (CID 174317618) is ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate is CCOC(=O)N(C)CCC1(C)CC(N2CCC(N3C[C@H](F)C[C@@H]3CO)CC2)C1.
What is the InChIKey of ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate?
The InChIKey is HDLNCQYKYFKKPC-BGNPPQISSA-N. The full InChI is InChI=1S/C21H38FN3O3/c1-4-28-20(27)23(3)10-7-21(2)12-19(13-21)24-8-5-17(6-9-24)25-14-16(22)11-18(25)15-26/h16-19,26H,4-15H2,1-3H3/t16-,18-,19?,21?/m1/s1.
What are the key properties of ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate?
ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate has a molecular weight of 399.55 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3-[4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 174317618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).