tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate

C26H33N3O3 — CID 97176615

IUPACtert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCc1ccccc1Cn1c(OC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C26H33N3O3/c1-19-10-5-6-12-21(19)17-29-23-14-8-7-13-22(23)27-24(29)31-18-20-11-9-15-28(16-20)25(30)32-26(2,3)4/h5-8,10,12-14,20H,9,11,15-18H2,1-4H3/t20-/m0/s1
InChIKeyMCAMMEBJODXAHC-FQEVSTJZSA-N
MW435.57 g/mol
LogP5.42
Rot. Bonds5

About tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 97176615) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID97176615
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Nametert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCc1ccccc1Cn1c(OC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C26H33N3O3/c1-19-10-5-6-12-21(19)17-29-23-14-8-7-13-22(23)27-24(29)31-18-20-11-9-15-28(16-20)25(30)32-26(2,3)4/h5-8,10,12-14,20H,9,11,15-18H2,1-4H3/t20-/m0/s1
InChIKeyMCAMMEBJODXAHC-FQEVSTJZSA-N
XLogP5.42
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97172432
tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171346
tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176607
tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176606
tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 71630322
tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171333
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352
tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71630319
tert-butyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97172222
tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 97172434
tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 86619793
tert-butyl 2-[[1-[(2-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 71631428

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate (CID 97176615) is tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate is Cc1ccccc1Cn1c(OC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is MCAMMEBJODXAHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19-10-5-6-12-21(19)17-29-23-14-8-7-13-22(23)27-24(29)31-18-20-11-9-15-28(16-20)25(30)32-26(2,3)4/h5-8,10,12-14,20H,9,11,15-18H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).