tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate

C31H47NO7 — CID 23573856

About tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate

tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate (PubChem CID 23573856) has the molecular formula C31H47NO7 and a molecular weight of 545.72 g/mol. Its IUPAC name is tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
• PubChem CID: 23573856
• Molecular Formula: C31H47NO7
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.34
• IUPAC Name: tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
• SMILES: C=CCOC(=O)CC(COCc1cccc(OC)c1)NC(=O)C1(CC(CCC)C(=O)OC(C)(C)C)CCCC1
• InChI: InChI=1S/C31H47NO7/c1-7-12-24(28(34)39-30(3,4)5)20-31(15-9-10-16-31)29(35)32-25(19-27(33)38-17-8-2)22-37-21-23-13-11-14-26(18-23)36-6/h8,11,13-14,18,24-25H,2,7,9-10,12,15-17,19-22H2,1,3-6H3,(H,32,35)
• InChIKey: DLNDFLZWCMISRM-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?

The IUPAC name of tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate (CID 23573856) is tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate.

What is the SMILES notation for tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?

The canonical SMILES for tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate is C=CCOC(=O)CC(COCc1cccc(OC)c1)NC(=O)C1(CC(CCC)C(=O)OC(C)(C)C)CCCC1.

What is the InChIKey of tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?

The InChIKey is DLNDFLZWCMISRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO7/c1-7-12-24(28(34)39-30(3,4)5)20-31(15-9-10-16-31)29(35)32-25(19-27(33)38-17-8-2)22-37-21-23-13-11-14-26(18-23)36-6/h8,11,13-14,18,24-25H,2,7,9-10,12,15-17,19-22H2,1,3-6H3,(H,32,35).

What are the key properties of tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate?

tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate has a molecular weight of 545.72 g/mol, XLogP of 5.52, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate is sourced from PubChem (CID 23573856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).