methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

C29H33FN2O8S — CID 118965603

About methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (PubChem CID 118965603) has the molecular formula C29H33FN2O8S and a molecular weight of 588.65 g/mol. Its IUPAC name is methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
• PubChem CID: 118965603
• Molecular Formula: C29H33FN2O8S
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.19
• IUPAC Name: methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
• SMILES: COC(=O)c1c(N(C(=O)OC)S(=O)(=O)c2ccc(F)cc2/C=C\CN2CCC(C)(O)CC2)ccc2c1OC[C@@H]1C[C@H]21
• InChI: InChI=1S/C29H33FN2O8S/c1-29(35)10-13-31(14-11-29)12-4-5-18-15-20(30)6-9-24(18)41(36,37)32(28(34)39-3)23-8-7-21-22-16-19(22)17-40-26(21)25(23)27(33)38-2/h4-9,15,19,22,35H,10-14,16-17H2,1-3H3/b5-4-/t19-,22-/m0/s1
• InChIKey: TWPAZONIYWTSCU-NOKJYMMNSA-N
• XLogP: 3.93
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

The IUPAC name of methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (CID 118965603) is methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

What is the SMILES notation for methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

The canonical SMILES for methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is COC(=O)c1c(N(C(=O)OC)S(=O)(=O)c2ccc(F)cc2/C=C\CN2CCC(C)(O)CC2)ccc2c1OC[C@@H]1C[C@H]21.

What is the InChIKey of methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

The InChIKey is TWPAZONIYWTSCU-NOKJYMMNSA-N. The full InChI is InChI=1S/C29H33FN2O8S/c1-29(35)10-13-31(14-11-29)12-4-5-18-15-20(30)6-9-24(18)41(36,37)32(28(34)39-3)23-8-7-21-22-16-19(22)17-40-26(21)25(23)27(33)38-2/h4-9,15,19,22,35H,10-14,16-17H2,1-3H3/b5-4-/t19-,22-/m0/s1.

What are the key properties of methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate has a molecular weight of 588.65 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-(4-hydroxy-4-methylpiperidin-1-yl)prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 118965603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).