3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid

C18H24N4O3 — CID 166314596

About 3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid

3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 166314596) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 166314596
• Molecular Formula: C18H24N4O3
• Molecular Weight: 344.42 g/mol
• Exact Mass: 344.18
• IUPAC Name: 3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid
• SMILES: O=C(O)C1CC(n2cc(CNC(=O)[C@@H]3C[C@@H]4CC[C@H]3C43CC3)nn2)C1
• InChI: InChI=1S/C18H24N4O3/c23-16(14-7-11-1-2-15(14)18(11)3-4-18)19-8-12-9-22(21-20-12)13-5-10(6-13)17(24)25/h9-11,13-15H,1-8H2,(H,19,23)(H,24,25)/t10?,11-,13?,14+,15+/m0/s1
• InChIKey: MPDMTHVZVYYHKS-RMKDQAQKSA-N
• XLogP: 1.76
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.42
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid (CID 166314596) is 3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(n2cc(CNC(=O)[C@@H]3C[C@@H]4CC[C@H]3C43CC3)nn2)C1.

What is the InChIKey of 3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid?

The InChIKey is MPDMTHVZVYYHKS-RMKDQAQKSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-16(14-7-11-1-2-15(14)18(11)3-4-18)19-8-12-9-22(21-20-12)13-5-10(6-13)17(24)25/h9-11,13-15H,1-8H2,(H,19,23)(H,24,25)/t10?,11-,13?,14+,15+/m0/s1.

What are the key properties of 3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid?

3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 344.42 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166314596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).