tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

C25H36FN3O5 — CID 138594527

IUPACtert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCN1C(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)c2c(F)cc(OCCN3CCCC3CO)cc21
InChIInChI=1S/C25H36FN3O5/c1-24(2,3)34-23(32)29-10-7-25(8-11-29)21-19(26)14-18(15-20(21)27(4)22(25)31)33-13-12-28-9-5-6-17(28)16-30/h14-15,17,30H,5-13,16H2,1-4H3
InChIKeyUMBGJJHHINKREY-UHFFFAOYSA-N
MW477.58 g/mol
LogP2.91
Rot. Bonds5

About tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 138594527) has the molecular formula C25H36FN3O5 and a molecular weight of 477.58 g/mol. Its IUPAC name is tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
PubChem CID138594527
Molecular FormulaC25H36FN3O5
Molecular Weight477.58 g/mol
Exact Mass477.26
IUPAC Nametert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCN1C(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)c2c(F)cc(OCCN3CCCC3CO)cc21
InChIInChI=1S/C25H36FN3O5/c1-24(2,3)34-23(32)29-10-7-25(8-11-29)21-19(26)14-18(15-20(21)27(4)22(25)31)33-13-12-28-9-5-6-17(28)16-30/h14-15,17,30H,5-13,16H2,1-4H3
InChIKeyUMBGJJHHINKREY-UHFFFAOYSA-N
XLogP2.91
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594644
tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594421
tert-butyl 4-chloro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594237
benzyl 4-fluoro-6-hydroxy-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594996
2-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]oxy-N-methylsulfonylacetamide
CID 138594279
tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
CID 87261464
[1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 20619549
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
CID 59234126
2-(2,6-difluorophenyl)-5-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 70891168
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (CID 138594527) is tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is CN1C(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)c2c(F)cc(OCCN3CCCC3CO)cc21.
What is the InChIKey of tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is UMBGJJHHINKREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O5/c1-24(2,3)34-23(32)29-10-7-25(8-11-29)21-19(26)14-18(15-20(21)27(4)22(25)31)33-13-12-28-9-5-6-17(28)16-30/h14-15,17,30H,5-13,16H2,1-4H3.
What are the key properties of tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 477.58 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 138594527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).