tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate

C18H29N3O3 — CID 100683081

IUPACtert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1C[C@H](NC(=O)C2(C#N)CCCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-13-11-14(7-10-21(13)16(23)24-17(2,3)4)20-15(22)18(12-19)8-5-6-9-18/h13-14H,5-11H2,1-4H3,(H,20,22)/t13-,14-/m1/s1
InChIKeyQLTHPVJDBOCSHB-ZIAGYGMSSA-N
MW335.45 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate

tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate (PubChem CID 100683081) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate
PubChem CID100683081
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1C[C@H](NC(=O)C2(C#N)CCCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-13-11-14(7-10-21(13)16(23)24-17(2,3)4)20-15(22)18(12-19)8-5-6-9-18/h13-14H,5-11H2,1-4H3,(H,20,22)/t13-,14-/m1/s1
InChIKeyQLTHPVJDBOCSHB-ZIAGYGMSSA-N
XLogP2.97
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate
CID 100683103
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl 4-(cycloheptylamino)-2-methylpiperidine-1-carboxylate
CID 107094439
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
1-cyano-N-(3-methylcyclobutyl)cyclohexane-1-carboxamide
CID 115671011
tert-butyl 2-methyl-4-(oxan-4-ylamino)piperidine-1-carboxylate
CID 107094474
1-cyano-N-(1,2-dimethylpiperidin-4-yl)-3-methylcyclobutane-1-carboxamide
CID 80501435
tert-butyl 2-methyl-4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107255183
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
1-cyano-N-cyclooctylcyclopentane-1-carboxamide
CID 29240923
tert-butyl 4-(3-methoxybutan-2-ylamino)-2-methylpiperidine-1-carboxylate
CID 107094441
1-(2,4-dimethylpiperidine-1-carbonyl)cyclopentane-1-carbonitrile
CID 62331229

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate (CID 100683081) is tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate is C[C@@H]1C[C@H](NC(=O)C2(C#N)CCCC2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is QLTHPVJDBOCSHB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13-11-14(7-10-21(13)16(23)24-17(2,3)4)20-15(22)18(12-19)8-5-6-9-18/h13-14H,5-11H2,1-4H3,(H,20,22)/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 100683081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).