cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate

C27H31N3O6 — CID 175909967

About cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate

cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate (PubChem CID 175909967) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate
• PubChem CID: 175909967
• Molecular Formula: C27H31N3O6
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.22
• IUPAC Name: cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)[C@H]1CCCC[C@@H]1COc1ccc(-c2onc(C)c2NC(=O)OCc2ccccc2)nc1C
• InChI: InChI=1S/C27H31N3O6/c1-17-23(34-16-20-11-7-8-12-21(20)26(31)33-3)14-13-22(28-17)25-24(18(2)30-36-25)29-27(32)35-15-19-9-5-4-6-10-19/h4-6,9-10,13-14,20-21H,7-8,11-12,15-16H2,1-3H3,(H,29,32)/t20-,21+/m1/s1
• InChIKey: DWMUSDCAXUTGHY-RTWAWAEBSA-N
• XLogP: 5.46
• TPSA: 112.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate?

The IUPAC name of cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate (CID 175909967) is cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate?

The canonical SMILES for cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC[C@@H]1COc1ccc(-c2onc(C)c2NC(=O)OCc2ccccc2)nc1C.

What is the InChIKey of cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate?

The InChIKey is DWMUSDCAXUTGHY-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-17-23(34-16-20-11-7-8-12-21(20)26(31)33-3)14-13-22(28-17)25-24(18(2)30-36-25)29-27(32)35-15-19-9-5-4-6-10-19/h4-6,9-10,13-14,20-21H,7-8,11-12,15-16H2,1-3H3,(H,29,32)/t20-,21+/m1/s1.

What are the key properties of cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate?

cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 175909967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).