tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate

C35H44N2O7 — CID 59494338

About tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate

tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate (PubChem CID 59494338) has the molecular formula C35H44N2O7 and a molecular weight of 604.74 g/mol. Its IUPAC name is tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate
• PubChem CID: 59494338
• Molecular Formula: C35H44N2O7
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.31
• IUPAC Name: tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate
• SMILES: COCCCOc1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)C[C@@H](COc3ccccc3)O2)C2CC2)cc2ccccc12
• InChI: InChI=1S/C35H44N2O7/c1-35(2,3)44-34(39)36-22-29(24-42-28-12-6-5-7-13-28)43-32(23-36)33(38)37(27-15-16-27)21-25-19-26-11-8-9-14-30(26)31(20-25)41-18-10-17-40-4/h5-9,11-14,19-20,27,29,32H,10,15-18,21-24H2,1-4H3/t29-,32?/m0/s1
• InChIKey: LREFWDHPMAYROQ-QGFKTNLFSA-N
• XLogP: 5.83
• TPSA: 86.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate (CID 59494338) is tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate is COCCCOc1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)C[C@@H](COc3ccccc3)O2)C2CC2)cc2ccccc12.

What is the InChIKey of tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate?

The InChIKey is LREFWDHPMAYROQ-QGFKTNLFSA-N. The full InChI is InChI=1S/C35H44N2O7/c1-35(2,3)44-34(39)36-22-29(24-42-28-12-6-5-7-13-28)43-32(23-36)33(38)37(27-15-16-27)21-25-19-26-11-8-9-14-30(26)31(20-25)41-18-10-17-40-4/h5-9,11-14,19-20,27,29,32H,10,15-18,21-24H2,1-4H3/t29-,32?/m0/s1.

What are the key properties of tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate?

tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate has a molecular weight of 604.74 g/mol, XLogP of 5.83, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 59494338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).