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

C36H46N2O7 — CID 59494162

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

tert-butyl (2R,6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate (PubChem CID 59494162) has the molecular formula C36H46N2O7 and a molecular weight of 618.77 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate
• PubChem CID: 59494162
• Molecular Formula: C36H46N2O7
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.33
• IUPAC Name: tert-butyl (2R,6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate
• SMILES: COCCCOc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](COCc3ccccc3)O2)C2CC2)cc2ccccc12
• InChI: InChI=1S/C36H46N2O7/c1-36(2,3)45-35(40)37-22-30(25-42-24-26-11-6-5-7-12-26)44-33(23-37)34(39)38(29-15-16-29)21-27-19-28-13-8-9-14-31(28)32(20-27)43-18-10-17-41-4/h5-9,11-14,19-20,29-30,33H,10,15-18,21-25H2,1-4H3/t30-,33+/m0/s1
• InChIKey: CFUMHFZZIYHOFM-BZKUTMRRSA-N
• XLogP: 5.97
• TPSA: 86.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	5.97
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 (2R,6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R,6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate (CID 59494162) is tert-butyl (2R,6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate.

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

The canonical SMILES for tert-butyl (2R,6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate is COCCCOc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](COCc3ccccc3)O2)C2CC2)cc2ccccc12.

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

The InChIKey is CFUMHFZZIYHOFM-BZKUTMRRSA-N. The full InChI is InChI=1S/C36H46N2O7/c1-36(2,3)45-35(40)37-22-30(25-42-24-26-11-6-5-7-12-26)44-33(23-37)34(39)38(29-15-16-29)21-27-19-28-13-8-9-14-31(28)32(20-27)43-18-10-17-41-4/h5-9,11-14,19-20,29-30,33H,10,15-18,21-25H2,1-4H3/t30-,33+/m0/s1.

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

tert-butyl (2R,6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate has a molecular weight of 618.77 g/mol, XLogP of 5.97, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 59494162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).