1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid

C29H31N3O5 — CID 172622712

About 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 172622712) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 172622712
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(C2CC3(C2)CN(c2ccc(C4(C(=O)O)CC4)cc2)C3)c1NC(=O)OC(C)c1ccccc1
• InChI: InChI=1S/C29H31N3O5/c1-18-24(30-27(35)36-19(2)20-6-4-3-5-7-20)25(37-31-18)21-14-28(15-21)16-32(17-28)23-10-8-22(9-11-23)29(12-13-29)26(33)34/h3-11,19,21H,12-17H2,1-2H3,(H,30,35)(H,33,34)
• InChIKey: JMIYXDZLBFXPIX-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid (CID 172622712) is 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(C2CC3(C2)CN(c2ccc(C4(C(=O)O)CC4)cc2)C3)c1NC(=O)OC(C)c1ccccc1.

What is the InChIKey of 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is JMIYXDZLBFXPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-18-24(30-27(35)36-19(2)20-6-4-3-5-7-20)25(37-31-18)21-14-28(15-21)16-32(17-28)23-10-8-22(9-11-23)29(12-13-29)26(33)34/h3-11,19,21H,12-17H2,1-2H3,(H,30,35)(H,33,34).

What are the key properties of 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 501.58 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 172622712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).