(2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid

C29H37NO4 — CID 147750485

About (2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (PubChem CID 147750485) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
• PubChem CID: 147750485
• Molecular Formula: C29H37NO4
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.27
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
• SMILES: COc1ccc(C)cc1CN1CCC2(CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)CC1
• InChI: InChI=1S/C29H37NO4/c1-19-4-9-25(33-3)24(16-19)18-30-14-12-29(13-15-30)11-10-21-5-8-23(17-26(21)34-29)27(22-6-7-22)20(2)28(31)32/h4-5,8-9,16-17,20,22,27H,6-7,10-15,18H2,1-3H3,(H,31,32)/t20-,27-/m0/s1
• InChIKey: HCCICIUGRLNUEG-DCFHFQCYSA-N
• XLogP: 5.58
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (CID 147750485) is (2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is COc1ccc(C)cc1CN1CCC2(CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)CC1.

What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?

The InChIKey is HCCICIUGRLNUEG-DCFHFQCYSA-N. The full InChI is InChI=1S/C29H37NO4/c1-19-4-9-25(33-3)24(16-19)18-30-14-12-29(13-15-30)11-10-21-5-8-23(17-26(21)34-29)27(22-6-7-22)20(2)28(31)32/h4-5,8-9,16-17,20,22,27H,6-7,10-15,18H2,1-3H3,(H,31,32)/t20-,27-/m0/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?

(2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid has a molecular weight of 463.62 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 147750485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).