[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate

C26H32N4O2 — CID 101333229

IUPAC[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(c1ccccc1)[C@@H]1CCCC[C@H]1OC(=O)N1CCCC1n1nc2ccccc2n1
InChIInChI=1S/C26H32N4O2/c1-26(2,19-11-4-3-5-12-19)20-13-6-9-16-23(20)32-25(31)29-18-10-17-24(29)30-27-21-14-7-8-15-22(21)28-30/h3-5,7-8,11-12,14-15,20,23-24H,6,9-10,13,16-18H2,1-2H3/t20-,23-,24?/m1/s1
InChIKeyBZBDWFMEGNZMPQ-BPUXPJLDSA-N
MW432.57 g/mol
LogP5.70
Rot. Bonds4

About [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate

[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 101333229) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID101333229
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(c1ccccc1)[C@@H]1CCCC[C@H]1OC(=O)N1CCCC1n1nc2ccccc2n1
InChIInChI=1S/C26H32N4O2/c1-26(2,19-11-4-3-5-12-19)20-13-6-9-16-23(20)32-25(31)29-18-10-17-24(29)30-27-21-14-7-8-15-22(21)28-30/h3-5,7-8,11-12,14-15,20,23-24H,6,9-10,13,16-18H2,1-2H3/t20-,23-,24?/m1/s1
InChIKeyBZBDWFMEGNZMPQ-BPUXPJLDSA-N
XLogP5.70
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

CID 11343194
CID 11343194
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methoxypiperidine-1-carboxylate
CID 75954697
[2-(2-phenylpropan-2-yl)cyclohexyl] (2R,4S)-2-[dimethyl(phenyl)silyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
CID 101206922
[(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate
CID 15833965
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate
CID 10319350
lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate
CID 11559809
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate
CID 15151504
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
CID 15400861
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
CID 10739720
phenyl 2-methylpyrrolidine-1-carboxylate
CID 64593255
CID 11491130
CID 11491130

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate (CID 101333229) is [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate is CC(C)(c1ccccc1)[C@@H]1CCCC[C@H]1OC(=O)N1CCCC1n1nc2ccccc2n1.
What is the InChIKey of [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is BZBDWFMEGNZMPQ-BPUXPJLDSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-26(2,19-11-4-3-5-12-19)20-13-6-9-16-23(20)32-25(31)29-18-10-17-24(29)30-27-21-14-7-8-15-22(21)28-30/h3-5,7-8,11-12,14-15,20,23-24H,6,9-10,13,16-18H2,1-2H3/t20-,23-,24?/m1/s1.
What are the key properties of [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate?
[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 101333229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).