tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C30H43F3N4O6 — CID 143821417

About tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 143821417) has the molecular formula C30H43F3N4O6 and a molecular weight of 612.69 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 143821417
• Molecular Formula: C30H43F3N4O6
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.31
• IUPAC Name: tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: CCC(=O)NCCN1c2cc(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(C(F)(F)F)cc2OC2(CC2)C1O
• InChI: InChI=1S/C30H43F3N4O6/c1-7-24(38)34-12-14-36-22-15-20(21(30(31,32)33)16-23(22)42-29(10-11-29)26(36)40)25(39)37(18(2)3)19-9-8-13-35(17-19)27(41)43-28(4,5)6/h15-16,18-19,26,40H,7-14,17H2,1-6H3,(H,34,38)/t19-,26?/m1/s1
• InChIKey: QWJPCNXZIPPHKH-ICCFGIFFSA-N
• XLogP: 4.53
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 143821417) is tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CCC(=O)NCCN1c2cc(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(C(F)(F)F)cc2OC2(CC2)C1O.

What is the InChIKey of tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is QWJPCNXZIPPHKH-ICCFGIFFSA-N. The full InChI is InChI=1S/C30H43F3N4O6/c1-7-24(38)34-12-14-36-22-15-20(21(30(31,32)33)16-23(22)42-29(10-11-29)26(36)40)25(39)37(18(2)3)19-9-8-13-35(17-19)27(41)43-28(4,5)6/h15-16,18-19,26,40H,7-14,17H2,1-6H3,(H,34,38)/t19-,26?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 612.69 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 143821417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).