(3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide

C18H30N5O+ — CID 11942220

IUPAC(3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)(C)c1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)NC2CC2)nn1
InChIInChI=1S/C18H29N5O/c1-18(2,3)16-11-23(21-20-16)9-14-8-12-6-7-22(14)10-15(12)17(24)19-13-4-5-13/h11-15H,4-10H2,1-3H3,(H,19,24)/p+1/t12-,14+,15-/m0/s1
InChIKeySDEHYEXGJUSBNV-CFVMTHIKSA-O
MW332.47 g/mol
LogP0.15
Rot. Bonds4

About (3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942220) has the molecular formula C18H30N5O+ and a molecular weight of 332.47 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942220
Molecular FormulaC18H30N5O+
Molecular Weight332.47 g/mol
Exact Mass332.24
IUPAC Name(3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)(C)c1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)NC2CC2)nn1
InChIInChI=1S/C18H29N5O/c1-18(2,3)16-11-23(21-20-16)9-14-8-12-6-7-22(14)10-15(12)17(24)19-13-4-5-13/h11-15H,4-10H2,1-3H3,(H,19,24)/p+1/t12-,14+,15-/m0/s1
InChIKeySDEHYEXGJUSBNV-CFVMTHIKSA-O
XLogP0.15
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942646
(3R,4R,6R)-N-cyclopropyl-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942230
(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942132
(3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942642
(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942590
(3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942386
(3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942014
(3R,4R,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941804
(3R,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941890
(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941898
(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942128
(3R,4S,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941886

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 11942220) is (3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is CC(C)(C)c1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)NC2CC2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is SDEHYEXGJUSBNV-CFVMTHIKSA-O. The full InChI is InChI=1S/C18H29N5O/c1-18(2,3)16-11-23(21-20-16)9-14-8-12-6-7-22(14)10-15(12)17(24)19-13-4-5-13/h11-15H,4-10H2,1-3H3,(H,19,24)/p+1/t12-,14+,15-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).