tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate

C25H29N3O4 — CID 59063194

IUPACtert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(N2CCCC[C@H]2C(=O)OCc2ccccc2)nc2ccccc21
InChIInChI=1S/C25H29N3O4/c1-25(2,3)32-24(30)28-20-14-8-7-13-19(20)26-23(28)27-16-10-9-15-21(27)22(29)31-17-18-11-5-4-6-12-18/h4-8,11-14,21H,9-10,15-17H2,1-3H3/t21-/m0/s1
InChIKeyNJEFYMIIQQPDJB-NRFANRHFSA-N
MW435.52 g/mol
LogP4.92
Rot. Bonds4

About tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate

tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate (PubChem CID 59063194) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate
PubChem CID59063194
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nametert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(N2CCCC[C@H]2C(=O)OCc2ccccc2)nc2ccccc21
InChIInChI=1S/C25H29N3O4/c1-25(2,3)32-24(30)28-20-14-8-7-13-19(20)26-23(28)27-16-10-9-15-21(27)22(29)31-17-18-11-5-4-6-12-18/h4-8,11-14,21H,9-10,15-17H2,1-3H3/t21-/m0/s1
InChIKeyNJEFYMIIQQPDJB-NRFANRHFSA-N
XLogP4.92
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 59607548
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 10787286
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate (CID 59063194) is tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(N2CCCC[C@H]2C(=O)OCc2ccccc2)nc2ccccc21.
What is the InChIKey of tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate?
The InChIKey is NJEFYMIIQQPDJB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25(2,3)32-24(30)28-20-14-8-7-13-19(20)26-23(28)27-16-10-9-15-21(27)22(29)31-17-18-11-5-4-6-12-18/h4-8,11-14,21H,9-10,15-17H2,1-3H3/t21-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate?
tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate is sourced from PubChem (CID 59063194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).