ethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

C19H22N4O3 — CID 167912164

IUPACethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)c1ccc(-c2ncnn2C)cc1
InChIInChI=1S/C19H22N4O3/c1-3-26-19(25)16-14-8-9-15(10-14)23(16)18(24)13-6-4-12(5-7-13)17-20-11-21-22(17)2/h4-7,11,14-16H,3,8-10H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyMXYAALYVMMJTPW-XHSDSOJGSA-N
MW354.41 g/mol
LogP2.04
Rot. Bonds4

About ethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

ethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 167912164) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID167912164
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Nameethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)c1ccc(-c2ncnn2C)cc1
InChIInChI=1S/C19H22N4O3/c1-3-26-19(25)16-14-8-9-15(10-14)23(16)18(24)13-6-4-12(5-7-13)17-20-11-21-22(17)2/h4-7,11,14-16H,3,8-10H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyMXYAALYVMMJTPW-XHSDSOJGSA-N
XLogP2.04
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of ethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 167912164) is ethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is CCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)c1ccc(-c2ncnn2C)cc1.
What is the InChIKey of ethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is MXYAALYVMMJTPW-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-26-19(25)16-14-8-9-15(10-14)23(16)18(24)13-6-4-12(5-7-13)17-20-11-21-22(17)2/h4-7,11,14-16H,3,8-10H2,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of ethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
ethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4S)-2-[4-(2-methyl-1,2,4-triazol-3-yl)benzoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 167912164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).