2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate

C22H29F2N3O3 — CID 59433778

IUPAC2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)N1CC2(CCN(C[C@H]3CCN(C(=O)OCC(F)F)C3)CC2)c2ccccc21
InChIInChI=1S/C22H29F2N3O3/c1-16(28)27-15-22(18-4-2-3-5-19(18)27)7-10-25(11-8-22)12-17-6-9-26(13-17)21(29)30-14-20(23)24/h2-5,17,20H,6-15H2,1H3/t17-/m1/s1
InChIKeyBVLLPVGHDRTIKT-QGZVFWFLSA-N
MW421.49 g/mol
LogP3.11
Rot. Bonds4

About 2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate

2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 59433778) has the molecular formula C22H29F2N3O3 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID59433778
Molecular FormulaC22H29F2N3O3
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)N1CC2(CCN(C[C@H]3CCN(C(=O)OCC(F)F)C3)CC2)c2ccccc21
InChIInChI=1S/C22H29F2N3O3/c1-16(28)27-15-22(18-4-2-3-5-19(18)27)7-10-25(11-8-22)12-17-6-9-26(13-17)21(29)30-14-20(23)24/h2-5,17,20H,6-15H2,1H3/t17-/m1/s1
InChIKeyBVLLPVGHDRTIKT-QGZVFWFLSA-N
XLogP3.11
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
CID 59433236
but-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
CID 59433152
propyl (3R)-3-[[1-(dimethylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate
CID 24798472
propan-2-yl (3R)-3-[[1-(dimethylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate
CID 24798473
but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
CID 59433270
ethyl 4-[(1-acetyl-7-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 59433653
ethyl 4-[(1-acetyl-5-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 59433734
methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 59433666
but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59433883
hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate
CID 59433453
1-spiro[2H-indole-3,1'-cyclopentane]-1-ylethanone
CID 3039209
benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate
CID 176896645

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate (CID 59433778) is 2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate is CC(=O)N1CC2(CCN(C[C@H]3CCN(C(=O)OCC(F)F)C3)CC2)c2ccccc21.
What is the InChIKey of 2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is BVLLPVGHDRTIKT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29F2N3O3/c1-16(28)27-15-22(18-4-2-3-5-19(18)27)7-10-25(11-8-22)12-17-6-9-26(13-17)21(29)30-14-20(23)24/h2-5,17,20H,6-15H2,1H3/t17-/m1/s1.
What are the key properties of 2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate?
2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59433778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).