methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate

C27H32ClNO3 — CID 149085769

About methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate

methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate (PubChem CID 149085769) has the molecular formula C27H32ClNO3 and a molecular weight of 454.01 g/mol. Its IUPAC name is methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate.

Molecular Properties

• Compound Name: methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate
• PubChem CID: 149085769
• Molecular Formula: C27H32ClNO3
• Molecular Weight: 454.01 g/mol
• Exact Mass: 453.21
• IUPAC Name: methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate
• SMILES: C=CC[C@@H]1CC[C@H]1CN1Cc2ccc(Cl)cc2CCCCOc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C27H32ClNO3/c1-3-6-19-8-9-22(19)17-29-18-23-10-12-24(28)15-20(23)7-4-5-14-32-26-13-11-21(16-25(26)29)27(30)31-2/h3,10-13,15-16,19,22H,1,4-9,14,17-18H2,2H3/t19-,22+/m1/s1
• InChIKey: QRFKLUNOBPGKPA-KNQAVFIVSA-N
• XLogP: 6.45
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.01
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate?

The IUPAC name of methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate (CID 149085769) is methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate.

What is the SMILES notation for methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate?

The canonical SMILES for methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate is C=CC[C@@H]1CC[C@H]1CN1Cc2ccc(Cl)cc2CCCCOc2ccc(C(=O)OC)cc21.

What is the InChIKey of methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate?

The InChIKey is QRFKLUNOBPGKPA-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H32ClNO3/c1-3-6-19-8-9-22(19)17-29-18-23-10-12-24(28)15-20(23)7-4-5-14-32-26-13-11-21(16-25(26)29)27(30)31-2/h3,10-13,15-16,19,22H,1,4-9,14,17-18H2,2H3/t19-,22+/m1/s1.

What are the key properties of methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate?

methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate has a molecular weight of 454.01 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate is sourced from PubChem (CID 149085769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).