tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate

C38H57NO9 — CID 158981028

About tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate

tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate (PubChem CID 158981028) has the molecular formula C38H57NO9 and a molecular weight of 671.87 g/mol. Its IUPAC name is tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate
• PubChem CID: 158981028
• Molecular Formula: C38H57NO9
• Molecular Weight: 671.87 g/mol
• Exact Mass: 671.40
• IUPAC Name: tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate
• SMILES: CC(C)(C)OC(=O)C[C@@H](C=O)CCCOCc1ccccc1.CON(C)C(=O)[C@@H](CCCOCc1ccccc1)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H31NO5.C18H26O4/c1-20(2,3)26-18(22)14-17(19(23)21(4)24-5)12-9-13-25-15-16-10-7-6-8-11-16;1-18(2,3)22-17(20)12-16(13-19)10-7-11-21-14-15-8-5-4-6-9-15/h6-8,10-11,17H,9,12-15H2,1-5H3;4-6,8-9,13,16H,7,10-12,14H2,1-3H3/t17-;16-/m00/s1
• InChIKey: JOZSLYAUAZXQTH-KLTJRSTASA-N
• XLogP: 6.88
• TPSA: 117.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.87
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate?

The IUPAC name of tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate (CID 158981028) is tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate.

What is the SMILES notation for tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate?

The canonical SMILES for tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate is CC(C)(C)OC(=O)C[C@@H](C=O)CCCOCc1ccccc1.CON(C)C(=O)[C@@H](CCCOCc1ccccc1)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate?

The InChIKey is JOZSLYAUAZXQTH-KLTJRSTASA-N. The full InChI is InChI=1S/C20H31NO5.C18H26O4/c1-20(2,3)26-18(22)14-17(19(23)21(4)24-5)12-9-13-25-15-16-10-7-6-8-11-16;1-18(2,3)22-17(20)12-16(13-19)10-7-11-21-14-15-8-5-4-6-9-15/h6-8,10-11,17H,9,12-15H2,1-5H3;4-6,8-9,13,16H,7,10-12,14H2,1-3H3/t17-;16-/m00/s1.

What are the key properties of tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate?

tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate has a molecular weight of 671.87 g/mol, XLogP of 6.88, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 158981028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).