[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride

C35H55ClN6O12S — CID 157336731

About [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride

[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride (PubChem CID 157336731) has the molecular formula C35H55ClN6O12S and a molecular weight of 819.37 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride
• PubChem CID: 157336731
• Molecular Formula: C35H55ClN6O12S
• Molecular Weight: 819.37 g/mol
• Exact Mass: 818.33
• IUPAC Name: [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCOCC2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.O=C(Cl)N1CCOCC1
• InChI: InChI=1S/C30H47N5O10S.C5H8ClNO2/c1-8-18-16-30(18,25(38)33-46(41,42)20-9-10-20)32-23(36)21-15-19(44-27(40)34-11-13-43-14-12-34)17-35(21)24(37)22(28(2,3)4)31-26(39)45-29(5,6)7;6-5(8)7-1-3-9-4-2-7/h8,18-22H,1,9-17H2,2-7H3,(H,31,39)(H,32,36)(H,33,38);1-4H2/t18?,19-,21+,22-,30-;/m1./s1
• InChIKey: BFXQNCLCGRJDPC-QUIHQEOSSA-N
• XLogP: 1.71
• TPSA: 219.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.37
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride?

The IUPAC name of [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride (CID 157336731) is [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride.

What is the SMILES notation for [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride?

The canonical SMILES for [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCOCC2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.O=C(Cl)N1CCOCC1.

What is the InChIKey of [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride?

The InChIKey is BFXQNCLCGRJDPC-QUIHQEOSSA-N. The full InChI is InChI=1S/C30H47N5O10S.C5H8ClNO2/c1-8-18-16-30(18,25(38)33-46(41,42)20-9-10-20)32-23(36)21-15-19(44-27(40)34-11-13-43-14-12-34)17-35(21)24(37)22(28(2,3)4)31-26(39)45-29(5,6)7;6-5(8)7-1-3-9-4-2-7/h8,18-22H,1,9-17H2,2-7H3,(H,31,39)(H,32,36)(H,33,38);1-4H2/t18?,19-,21+,22-,30-;/m1./s1.

What are the key properties of [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride?

[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride has a molecular weight of 819.37 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride is sourced from PubChem (CID 157336731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).