(1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C29H33FN2O8S — CID 118955129

About (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

(1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 118955129) has the molecular formula C29H33FN2O8S and a molecular weight of 588.65 g/mol. Its IUPAC name is (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• PubChem CID: 118955129
• Molecular Formula: C29H33FN2O8S
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.19
• IUPAC Name: (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• SMILES: COC(=O)N(c1ccc2c(c1C(=O)O)OC[C@@H]1C[C@H]21)S(=O)(=O)c1ccc(F)cc1/C=C\CN1CC[C@@H](C(C)(C)O)C1
• InChI: InChI=1S/C29H33FN2O8S/c1-29(2,36)19-10-12-31(15-19)11-4-5-17-13-20(30)6-9-24(17)41(37,38)32(28(35)39-3)23-8-7-21-22-14-18(22)16-40-26(21)25(23)27(33)34/h4-9,13,18-19,22,36H,10-12,14-16H2,1-3H3,(H,33,34)/b5-4-/t18-,19+,22-/m0/s1
• InChIKey: PMCSXIBCBLFSIH-KJFFRXLISA-N
• XLogP: 4.09
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The IUPAC name of (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 118955129) is (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

What is the SMILES notation for (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The canonical SMILES for (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is COC(=O)N(c1ccc2c(c1C(=O)O)OC[C@@H]1C[C@H]21)S(=O)(=O)c1ccc(F)cc1/C=C\CN1CC[C@@H](C(C)(C)O)C1.

What is the InChIKey of (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The InChIKey is PMCSXIBCBLFSIH-KJFFRXLISA-N. The full InChI is InChI=1S/C29H33FN2O8S/c1-29(2,36)19-10-12-31(15-19)11-4-5-17-13-20(30)6-9-24(17)41(37,38)32(28(35)39-3)23-8-7-21-22-14-18(22)16-40-26(21)25(23)27(33)34/h4-9,13,18-19,22,36H,10-12,14-16H2,1-3H3,(H,33,34)/b5-4-/t18-,19+,22-/m0/s1.

What are the key properties of (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

(1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 588.65 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonyl-methoxycarbonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 118955129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).