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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-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
SMILESCCC(=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
InChIInChI=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
InChIKeyQWJPCNXZIPPHKH-ICCFGIFFSA-N
MW612.69 g/mol
LogP4.53
Rot. Bonds7
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).
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Sources
- PubChem CID 143821417 — identifiers, structure, computed properties (public domain)
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