methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate

C18H26N2O5 — CID 170632408

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate (PubChem CID 170632408) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate
• PubChem CID: 170632408
• Molecular Formula: C18H26N2O5
• Molecular Weight: 350.42 g/mol
• Exact Mass: 350.18
• IUPAC Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate
• SMILES: COC(=O)C(Cc1cc2c([nH]c1=O)CCCC2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)20-14(16(22)24-4)10-12-9-11-7-5-6-8-13(11)19-15(12)21/h9,14H,5-8,10H2,1-4H3,(H,19,21)(H,20,23)
• InChIKey: XSIYQMJLXNNAFK-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 97.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.42
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate?

The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate (CID 170632408) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate.

What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate?

The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate is COC(=O)C(Cc1cc2c([nH]c1=O)CCCC2)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate?

The InChIKey is XSIYQMJLXNNAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)20-14(16(22)24-4)10-12-9-11-7-5-6-8-13(11)19-15(12)21/h9,14H,5-8,10H2,1-4H3,(H,19,21)(H,20,23).

What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate?

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate has a molecular weight of 350.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate is sourced from PubChem (CID 170632408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).