tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate

C29H43FN2O5 — CID 123612827

About tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 123612827) has the molecular formula C29H43FN2O5 and a molecular weight of 518.67 g/mol. Its IUPAC name is tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 123612827
• Molecular Formula: C29H43FN2O5
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.32
• IUPAC Name: tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate
• SMILES: CC1C=C(OCC2CCN(C(=O)OC(C)(C)C)CC2)C(F)=CC1C1=CCC(C(=O)N2CCC(O)C2)CC1
• InChI: InChI=1S/C29H43FN2O5/c1-19-15-26(36-18-20-9-12-31(13-10-20)28(35)37-29(2,3)4)25(30)16-24(19)21-5-7-22(8-6-21)27(34)32-14-11-23(33)17-32/h5,15-16,19-20,22-24,33H,6-14,17-18H2,1-4H3
• InChIKey: FZYGOYHVZTWBSB-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate (CID 123612827) is tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate is CC1C=C(OCC2CCN(C(=O)OC(C)(C)C)CC2)C(F)=CC1C1=CCC(C(=O)N2CCC(O)C2)CC1.

What is the InChIKey of tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is FZYGOYHVZTWBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43FN2O5/c1-19-15-26(36-18-20-9-12-31(13-10-20)28(35)37-29(2,3)4)25(30)16-24(19)21-5-7-22(8-6-21)27(34)32-14-11-23(33)17-32/h5,15-16,19-20,22-24,33H,6-14,17-18H2,1-4H3.

What are the key properties of tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate?

tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 518.67 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123612827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).