tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate

C22H30N4O3 — CID 121193850

IUPACtert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)N1CCC(n2cnc3ccccc32)C1
InChIInChI=1S/C22H30N4O3/c1-22(2,3)29-21(28)25-12-7-6-10-19(25)20(27)24-13-11-16(14-24)26-15-23-17-8-4-5-9-18(17)26/h4-5,8-9,15-16,19H,6-7,10-14H2,1-3H3
InChIKeyRSPQDPSNXZWCJQ-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 121193850) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID121193850
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)N1CCC(n2cnc3ccccc32)C1
InChIInChI=1S/C22H30N4O3/c1-22(2,3)29-21(28)25-12-7-6-10-19(25)20(27)24-13-11-16(14-24)26-15-23-17-8-4-5-9-18(17)26/h4-5,8-9,15-16,19H,6-7,10-14H2,1-3H3
InChIKeyRSPQDPSNXZWCJQ-UHFFFAOYSA-N
XLogP3.60
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-N-tert-butyl-4-oxobutanamide
CID 121193865
tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 53341543
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate
CID 67755128
tert-butyl (2S)-2-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 55938947
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate
CID 177394660
tert-butyl 4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carboxylate
CID 11255100
tert-butyl 4-[6-(cyclopropanecarbonylamino)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 141439889
tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 119039985
tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 35375714
1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 171137248
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate (CID 121193850) is tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)N1CCC(n2cnc3ccccc32)C1.
What is the InChIKey of tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is RSPQDPSNXZWCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-22(2,3)29-21(28)25-12-7-6-10-19(25)20(27)24-13-11-16(14-24)26-15-23-17-8-4-5-9-18(17)26/h4-5,8-9,15-16,19H,6-7,10-14H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 121193850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).