ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate

C35H47ClN2O6 — CID 140857767

About ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate

ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 140857767) has the molecular formula C35H47ClN2O6 and a molecular weight of 627.22 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 140857767
• Molecular Formula: C35H47ClN2O6
• Molecular Weight: 627.22 g/mol
• Exact Mass: 626.31
• IUPAC Name: ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](OCc2cc(C3CCC3)cnc2OC)[C@H](c2cccc(Cl)c2C)N1C(=O)[C@@H]1CCCCO1
• InChI: InChI=1S/C35H47ClN2O6/c1-7-42-34(40)30-28(35(3,4)5)31(44-20-24-18-23(22-12-10-13-22)19-37-32(24)41-6)29(25-14-11-15-26(36)21(25)2)38(30)33(39)27-16-8-9-17-43-27/h11,14-15,18-19,22,27-31H,7-10,12-13,16-17,20H2,1-6H3/t27-,28+,29-,30-,31-/m0/s1
• InChIKey: OTQPHMAULQEVLS-JZVHMONDSA-N
• XLogP: 6.95
• TPSA: 87.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.22
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate (CID 140857767) is ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](OCc2cc(C3CCC3)cnc2OC)[C@H](c2cccc(Cl)c2C)N1C(=O)[C@@H]1CCCCO1.

What is the InChIKey of ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is OTQPHMAULQEVLS-JZVHMONDSA-N. The full InChI is InChI=1S/C35H47ClN2O6/c1-7-42-34(40)30-28(35(3,4)5)31(44-20-24-18-23(22-12-10-13-22)19-37-32(24)41-6)29(25-14-11-15-26(36)21(25)2)38(30)33(39)27-16-8-9-17-43-27/h11,14-15,18-19,22,27-31H,7-10,12-13,16-17,20H2,1-6H3/t27-,28+,29-,30-,31-/m0/s1.

What are the key properties of ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?

ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 627.22 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 140857767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).