tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate

C32H41N3O3 — CID 139916333

IUPACtert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N(CCCN2CCC3(C=Cc4ccccc43)CC2)c2ccccc2)C1
InChIInChI=1S/C32H41N3O3/c1-31(2,3)38-30(37)34-21-15-26(24-34)29(36)35(27-11-5-4-6-12-27)20-9-19-33-22-17-32(18-23-33)16-14-25-10-7-8-13-28(25)32/h4-8,10-14,16,26H,9,15,17-24H2,1-3H3
InChIKeyRKCGGBIDNNYCDO-UHFFFAOYSA-N
MW515.70 g/mol
LogP5.73
Rot. Bonds6

About tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 139916333) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID139916333
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC Nametert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N(CCCN2CCC3(C=Cc4ccccc43)CC2)c2ccccc2)C1
InChIInChI=1S/C32H41N3O3/c1-31(2,3)38-30(37)34-21-15-26(24-34)29(36)35(27-11-5-4-6-12-27)20-9-19-33-22-17-32(18-23-33)16-14-25-10-7-8-13-28(25)32/h4-8,10-14,16,26H,9,15,17-24H2,1-3H3
InChIKeyRKCGGBIDNNYCDO-UHFFFAOYSA-N
XLogP5.73
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-1-methyl-5-oxo-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 139916265
1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylpiperidine-3-carboxamide
CID 3013679
1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide
CID 70100097
tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 126832512
2,2-dimethyl-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-1-one
CID 21307058
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 160712142
N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 514982
N-[3-(4-benzylpiperidin-1-yl)propyl]-5-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 515010
tert-butyl 4-[phenyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123747979
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
1-acetyl-N-(3-chloropropyl)-N-phenylpiperidine-4-carboxamide
CID 141232304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate (CID 139916333) is tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N(CCCN2CCC3(C=Cc4ccccc43)CC2)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RKCGGBIDNNYCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-31(2,3)38-30(37)34-21-15-26(24-34)29(36)35(27-11-5-4-6-12-27)20-9-19-33-22-17-32(18-23-33)16-14-25-10-7-8-13-28(25)32/h4-8,10-14,16,26H,9,15,17-24H2,1-3H3.
What are the key properties of tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 515.70 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139916333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).