methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate

C27H29N3O5 — CID 123542135

About methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate

methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate (PubChem CID 123542135) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate
• PubChem CID: 123542135
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate
• SMILES: CCC(NC(=O)c1cc(C(=O)NCc2cccc(C(=O)OC)c2)n2c1COCC2)c1ccccc1
• InChI: InChI=1S/C27H29N3O5/c1-3-22(19-9-5-4-6-10-19)29-25(31)21-15-23(30-12-13-35-17-24(21)30)26(32)28-16-18-8-7-11-20(14-18)27(33)34-2/h4-11,14-15,22H,3,12-13,16-17H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: PVTKAYSZSRMCMT-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate?

The IUPAC name of methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate (CID 123542135) is methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate?

The canonical SMILES for methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate is CCC(NC(=O)c1cc(C(=O)NCc2cccc(C(=O)OC)c2)n2c1COCC2)c1ccccc1.

What is the InChIKey of methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate?

The InChIKey is PVTKAYSZSRMCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-3-22(19-9-5-4-6-10-19)29-25(31)21-15-23(30-12-13-35-17-24(21)30)26(32)28-16-18-8-7-11-20(14-18)27(33)34-2/h4-11,14-15,22H,3,12-13,16-17H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate?

methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate has a molecular weight of 475.55 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[8-(1-phenylpropylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 123542135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).