tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate

C22H33N5O2 — CID 176629182

IUPACtert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc2nc(N)n(C3CCCC3)c2c1
InChIInChI=1S/C22H33N5O2/c1-15-14-25(21(28)29-22(2,3)4)11-12-26(15)17-9-10-18-19(13-17)27(20(23)24-18)16-7-5-6-8-16/h9-10,13,15-16H,5-8,11-12,14H2,1-4H3,(H2,23,24)/t15-/m1/s1
InChIKeyCFQVWYTYEFRYSX-OAHLLOKOSA-N
MW399.54 g/mol
LogP4.18
Rot. Bonds2

About tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 176629182) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate
PubChem CID176629182
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Nametert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc2nc(N)n(C3CCCC3)c2c1
InChIInChI=1S/C22H33N5O2/c1-15-14-25(21(28)29-22(2,3)4)11-12-26(15)17-9-10-18-19(13-17)27(20(23)24-18)16-7-5-6-8-16/h9-10,13,15-16H,5-8,11-12,14H2,1-4H3,(H2,23,24)/t15-/m1/s1
InChIKeyCFQVWYTYEFRYSX-OAHLLOKOSA-N
XLogP4.18
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate
CID 118224094
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate
CID 134368753

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate (CID 176629182) is tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc2nc(N)n(C3CCCC3)c2c1.
What is the InChIKey of tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is CFQVWYTYEFRYSX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-15-14-25(21(28)29-22(2,3)4)11-12-26(15)17-9-10-18-19(13-17)27(20(23)24-18)16-7-5-6-8-16/h9-10,13,15-16H,5-8,11-12,14H2,1-4H3,(H2,23,24)/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(2-amino-3-cyclopentylbenzimidazol-5-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176629182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).