2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid

C29H33N3O5 — CID 172718077

About 2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid

2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid (PubChem CID 172718077) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid
• PubChem CID: 172718077
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: 2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid
• SMILES: Cc1noc(NC(=O)OC(C)c2ccccc2)c1-c1ccc(N2CCCCC2C2(CC(=O)O)CC2)cc1
• InChI: InChI=1S/C29H33N3O5/c1-19-26(27(37-31-19)30-28(35)36-20(2)21-8-4-3-5-9-21)22-11-13-23(14-12-22)32-17-7-6-10-24(32)29(15-16-29)18-25(33)34/h3-5,8-9,11-14,20,24H,6-7,10,15-18H2,1-2H3,(H,30,35)(H,33,34)
• InChIKey: GDCKYLNNOOVNOH-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid (CID 172718077) is 2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid is Cc1noc(NC(=O)OC(C)c2ccccc2)c1-c1ccc(N2CCCCC2C2(CC(=O)O)CC2)cc1.

What is the InChIKey of 2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid?

The InChIKey is GDCKYLNNOOVNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-19-26(27(37-31-19)30-28(35)36-20(2)21-8-4-3-5-9-21)22-11-13-23(14-12-22)32-17-7-6-10-24(32)29(15-16-29)18-25(33)34/h3-5,8-9,11-14,20,24H,6-7,10,15-18H2,1-2H3,(H,30,35)(H,33,34).

What are the key properties of 2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid?

2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid has a molecular weight of 503.60 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid is sourced from PubChem (CID 172718077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).