tert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate

C16H26N4O2 — CID 163470606

IUPACtert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2ncn(C3CC3)n2)CC1
InChIInChI=1S/C16H26N4O2/c1-15(2,3)22-14(21)19-9-7-16(4,8-10-19)13-17-11-20(18-13)12-5-6-12/h11-12H,5-10H2,1-4H3
InChIKeyKHDAULBWEVWOAV-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate

tert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate (PubChem CID 163470606) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate
PubChem CID163470606
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2ncn(C3CC3)n2)CC1
InChIInChI=1S/C16H26N4O2/c1-15(2,3)22-14(21)19-9-7-16(4,8-10-19)13-17-11-20(18-13)12-5-6-12/h11-12H,5-10H2,1-4H3
InChIKeyKHDAULBWEVWOAV-UHFFFAOYSA-N
XLogP2.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate (CID 163470606) is tert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(c2ncn(C3CC3)n2)CC1.
What is the InChIKey of tert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate?
The InChIKey is KHDAULBWEVWOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-15(2,3)22-14(21)19-9-7-16(4,8-10-19)13-17-11-20(18-13)12-5-6-12/h11-12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate?
tert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 163470606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).