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

C24H31N3O3 — CID 59433152

IUPACbut-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC#CCOC(=O)N1CC[C@H](CN2CCC3(CC2)CN(C(C)=O)c2ccccc23)C1
InChIInChI=1S/C24H31N3O3/c1-3-4-15-30-23(29)26-12-9-20(17-26)16-25-13-10-24(11-14-25)18-27(19(2)28)22-8-6-5-7-21(22)24/h5-8,20H,9-18H2,1-2H3/t20-/m1/s1
InChIKeyJYABEDUFHZEJGX-HXUWFJFHSA-N
MW409.53 g/mol
LogP2.87
Rot. Bonds3

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

but-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 59433152) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is but-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID59433152
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Namebut-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC#CCOC(=O)N1CC[C@H](CN2CCC3(CC2)CN(C(C)=O)c2ccccc23)C1
InChIInChI=1S/C24H31N3O3/c1-3-4-15-30-23(29)26-12-9-20(17-26)16-25-13-10-24(11-14-25)18-27(19(2)28)22-8-6-5-7-21(22)24/h5-8,20H,9-18H2,1-2H3/t20-/m1/s1
InChIKeyJYABEDUFHZEJGX-HXUWFJFHSA-N
XLogP2.87
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

but-2-ynyl (3S)-3-[(1-acetyl-4-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
CID 59433270
2,2-difluoroethyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
CID 59433778
propan-2-yl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
CID 59433236
but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59433883
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
hex-2-ynyl (3S)-3-[[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]pyrrolidine-1-carboxylate
CID 59433453
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
2-methoxyethyl 1'-[(1-ethoxycarbonylpiperidin-4-yl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 11992518
1-spiro[2H-indole-3,1'-cyclopentane]-1-ylethanone
CID 3039209

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of but-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate (CID 59433152) is but-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for but-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for but-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate is CC#CCOC(=O)N1CC[C@H](CN2CCC3(CC2)CN(C(C)=O)c2ccccc23)C1.
What is the InChIKey of but-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is JYABEDUFHZEJGX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-3-4-15-30-23(29)26-12-9-20(17-26)16-25-13-10-24(11-14-25)18-27(19(2)28)22-8-6-5-7-21(22)24/h5-8,20H,9-18H2,1-2H3/t20-/m1/s1.
What are the key properties of but-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate?
but-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59433152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).