tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen

C67H106N8O7 — CID 159432140

IUPACtert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](NC(=O)C1CCCC1)c1ccccc12.CN(C)C(=O)N[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.CN(C)C(=O)N[C@H]1CC2(CCN(CCC(C)(C)C)CC2)c2ccccc21.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H34N2O3.C22H35N3O.C21H31N3O3.3H2/c1-23(2,3)29-22(28)26-14-12-24(13-15-26)16-20(18-10-6-7-11-19(18)24)25-21(27)17-8-4-5-9-17;1-21(2,3)10-13-25-14-11-22(12-15-25)16-19(23-20(26)24(4)5)17-8-6-7-9-18(17)22;1-20(2,3)27-19(26)24-12-10-21(11-13-24)14-17(22-18(25)23(4)5)15-8-6-7-9-16(15)21;;;/h6-7,10-11,17,20H,4-5,8-9,12-16H2,1-3H3,(H,25,27);6-9,19H,10-16H2,1-5H3,(H,23,26);6-9,17H,10-14H2,1-5H3,(H,22,25);3*1H/t20-;19-;17-;;;/m000.../s1
InChIKeyLRCPBUKMGAJFLV-OSABYGSRSA-N
MW1135.63 g/mol
LogP13.29
Rot. Bonds6

About tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen

tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen (PubChem CID 159432140) has the molecular formula C67H106N8O7 and a molecular weight of 1135.63 g/mol. Its IUPAC name is tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen
PubChem CID159432140
Molecular FormulaC67H106N8O7
Molecular Weight1135.63 g/mol
Exact Mass1134.82
IUPAC Nametert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](NC(=O)C1CCCC1)c1ccccc12.CN(C)C(=O)N[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.CN(C)C(=O)N[C@H]1CC2(CCN(CCC(C)(C)C)CC2)c2ccccc21.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H34N2O3.C22H35N3O.C21H31N3O3.3H2/c1-23(2,3)29-22(28)26-14-12-24(13-15-26)16-20(18-10-6-7-11-19(18)24)25-21(27)17-8-4-5-9-17;1-21(2,3)10-13-25-14-11-22(12-15-25)16-19(23-20(26)24(4)5)17-8-6-7-9-18(17)22;1-20(2,3)27-19(26)24-12-10-21(11-13-24)14-17(22-18(25)23(4)5)15-8-6-7-9-16(15)21;;;/h6-7,10-11,17,20H,4-5,8-9,12-16H2,1-3H3,(H,25,27);6-9,19H,10-16H2,1-5H3,(H,23,26);6-9,17H,10-14H2,1-5H3,(H,22,25);3*1H/t20-;19-;17-;;;/m000.../s1
InChIKeyLRCPBUKMGAJFLV-OSABYGSRSA-N
XLogP13.29
TPSA156.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.63
LogP ≤ 513.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen?
The IUPAC name of tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen (CID 159432140) is tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen.
What is the SMILES notation for tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen?
The canonical SMILES for tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen is CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](NC(=O)C1CCCC1)c1ccccc12.CN(C)C(=O)N[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.CN(C)C(=O)N[C@H]1CC2(CCN(CCC(C)(C)C)CC2)c2ccccc21.[H][H].[H][H].[H][H].
What is the InChIKey of tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen?
The InChIKey is LRCPBUKMGAJFLV-OSABYGSRSA-N. The full InChI is InChI=1S/C24H34N2O3.C22H35N3O.C21H31N3O3.3H2/c1-23(2,3)29-22(28)26-14-12-24(13-15-26)16-20(18-10-6-7-11-19(18)24)25-21(27)17-8-4-5-9-17;1-21(2,3)10-13-25-14-11-22(12-15-25)16-19(23-20(26)24(4)5)17-8-6-7-9-18(17)22;1-20(2,3)27-19(26)24-12-10-21(11-13-24)14-17(22-18(25)23(4)5)15-8-6-7-9-16(15)21;;;/h6-7,10-11,17,20H,4-5,8-9,12-16H2,1-3H3,(H,25,27);6-9,19H,10-16H2,1-5H3,(H,23,26);6-9,17H,10-14H2,1-5H3,(H,22,25);3*1H/t20-;19-;17-;;;/m000.../s1.
What are the key properties of tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen?
tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen has a molecular weight of 1135.63 g/mol, XLogP of 13.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-(cyclopentanecarbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(dimethylcarbamoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea;molecular hydrogen is sourced from PubChem (CID 159432140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).