ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate

C26H30F2N4O5 — CID 138676199

About ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate

ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 138676199) has the molecular formula C26H30F2N4O5 and a molecular weight of 516.55 g/mol. Its IUPAC name is ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 138676199
• Molecular Formula: C26H30F2N4O5
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.22
• IUPAC Name: ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(NC(=O)[C@H]2CN(CC3CC3)CC[C@@H]2NC(=O)c2cc(-c3ccc(F)cc3F)on2)CC1
• InChI: InChI=1S/C26H30F2N4O5/c1-2-36-25(35)26(8-9-26)30-23(33)18-14-32(13-15-3-4-15)10-7-20(18)29-24(34)21-12-22(37-31-21)17-6-5-16(27)11-19(17)28/h5-6,11-12,15,18,20H,2-4,7-10,13-14H2,1H3,(H,29,34)(H,30,33)/t18-,20-/m0/s1
• InChIKey: XBJLTOVFWITWLN-ICSRJNTNSA-N
• XLogP: 2.66
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate (CID 138676199) is ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate is CCOC(=O)C1(NC(=O)[C@H]2CN(CC3CC3)CC[C@@H]2NC(=O)c2cc(-c3ccc(F)cc3F)on2)CC1.

What is the InChIKey of ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is XBJLTOVFWITWLN-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H30F2N4O5/c1-2-36-25(35)26(8-9-26)30-23(33)18-14-32(13-15-3-4-15)10-7-20(18)29-24(34)21-12-22(37-31-21)17-6-5-16(27)11-19(17)28/h5-6,11-12,15,18,20H,2-4,7-10,13-14H2,1H3,(H,29,34)(H,30,33)/t18-,20-/m0/s1.

What are the key properties of ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate?

ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 516.55 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 138676199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).