tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate

C16H27N3O2 — CID 162770336

IUPACtert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2N=CN(C3CCCC3)C2C1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)18-9-8-13-14(10-18)19(11-17-13)12-6-4-5-7-12/h11-14H,4-10H2,1-3H3
InChIKeySWTBRXJUHBVELA-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.65
Rot. Bonds1

About tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 162770336) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID162770336
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2N=CN(C3CCCC3)C2C1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)18-9-8-13-14(10-18)19(11-17-13)12-6-4-5-7-12/h11-14H,4-10H2,1-3H3
InChIKeySWTBRXJUHBVELA-UHFFFAOYSA-N
XLogP2.65
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

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CID 63788851
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
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tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
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tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576
tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
CID 96536772
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
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tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569
tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate (CID 162770336) is tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCC2N=CN(C3CCCC3)C2C1.
What is the InChIKey of tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is SWTBRXJUHBVELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)18-9-8-13-14(10-18)19(11-17-13)12-6-4-5-7-12/h11-14H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclopentyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 162770336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).