tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate

C31H36ClN5O6 — CID 90169141

About tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate (PubChem CID 90169141) has the molecular formula C31H36ClN5O6 and a molecular weight of 610.11 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
• PubChem CID: 90169141
• Molecular Formula: C31H36ClN5O6
• Molecular Weight: 610.11 g/mol
• Exact Mass: 609.24
• IUPAC Name: tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCO[C@@H](COc2nn(-c3ccccc3)c(NC(=O)N[C@@H]3c4ccccc4C4(CC4)[C@H]3O)c2Cl)C1
• InChI: InChI=1S/C31H36ClN5O6/c1-30(2,3)43-29(40)36-15-16-41-20(17-36)18-42-27-23(32)26(37(35-27)19-9-5-4-6-10-19)34-28(39)33-24-21-11-7-8-12-22(21)31(13-14-31)25(24)38/h4-12,20,24-25,38H,13-18H2,1-3H3,(H2,33,34,39)/t20-,24-,25+/m1/s1
• InChIKey: TZXHNCCVGOLMOY-ZPZUNKDASA-N
• XLogP: 4.81
• TPSA: 127.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.11
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate (CID 90169141) is tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](COc2nn(-c3ccccc3)c(NC(=O)N[C@@H]3c4ccccc4C4(CC4)[C@H]3O)c2Cl)C1.

What is the InChIKey of tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate?

The InChIKey is TZXHNCCVGOLMOY-ZPZUNKDASA-N. The full InChI is InChI=1S/C31H36ClN5O6/c1-30(2,3)43-29(40)36-15-16-41-20(17-36)18-42-27-23(32)26(37(35-27)19-9-5-4-6-10-19)34-28(39)33-24-21-11-7-8-12-22(21)31(13-14-31)25(24)38/h4-12,20,24-25,38H,13-18H2,1-3H3,(H2,33,34,39)/t20-,24-,25+/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate?

tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate has a molecular weight of 610.11 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 90169141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).