tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C23H31N3O6 — CID 88872001

About tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 88872001) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 88872001
• Molecular Formula: C23H31N3O6
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.22
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2noc3ccccc23)C[C@H]1C=O)C(C)(C)C
• InChI: InChI=1S/C23H31N3O6/c1-22(2,3)18(24-21(29)31-23(4,5)6)20(28)26-12-15(11-14(26)13-27)30-19-16-9-7-8-10-17(16)32-25-19/h7-10,13-15,18H,11-12H2,1-6H3,(H,24,29)/t14-,15+,18+/m0/s1
• InChIKey: SCMOHMWCMTUZSN-HDMKZQKVSA-N
• XLogP: 3.31
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 88872001) is tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2noc3ccccc23)C[C@H]1C=O)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SCMOHMWCMTUZSN-HDMKZQKVSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-22(2,3)18(24-21(29)31-23(4,5)6)20(28)26-12-15(11-14(26)13-27)30-19-16-9-7-8-10-17(16)32-25-19/h7-10,13-15,18H,11-12H2,1-6H3,(H,24,29)/t14-,15+,18+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88872001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).