tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate

C26H33N3O5 — CID 11730337

IUPACtert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@H]2[C@H]1C1(CCC1)C(=O)N2C(=O)C1CC1)c1ccccc1
InChIInChI=1S/C26H33N3O5/c1-25(2,3)34-24(33)27-19(16-8-5-4-6-9-16)22(31)28-15-12-18-20(28)26(13-7-14-26)23(32)29(18)21(30)17-10-11-17/h4-6,8-9,17-20H,7,10-15H2,1-3H3,(H,27,33)/t18-,19-,20-/m0/s1
InChIKeyDMOMKIMDPVKXRN-UFYCRDLUSA-N
MW467.57 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 11730337) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID11730337
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Nametert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@H]2[C@H]1C1(CCC1)C(=O)N2C(=O)C1CC1)c1ccccc1
InChIInChI=1S/C26H33N3O5/c1-25(2,3)34-24(33)27-19(16-8-5-4-6-9-16)22(31)28-15-12-18-20(28)26(13-7-14-26)23(32)29(18)21(30)17-10-11-17/h4-6,8-9,17-20H,7,10-15H2,1-3H3,(H,27,33)/t18-,19-,20-/m0/s1
InChIKeyDMOMKIMDPVKXRN-UFYCRDLUSA-N
XLogP3.17
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 11730337) is tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@H]2[C@H]1C1(CCC1)C(=O)N2C(=O)C1CC1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is DMOMKIMDPVKXRN-UFYCRDLUSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-25(2,3)34-24(33)27-19(16-8-5-4-6-9-16)22(31)28-15-12-18-20(28)26(13-7-14-26)23(32)29(18)21(30)17-10-11-17/h4-6,8-9,17-20H,7,10-15H2,1-3H3,(H,27,33)/t18-,19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 467.57 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 11730337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).