9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate

C29H32ClF2NO6 — CID 86609177

IUPAC9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)CC2COCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C29H32ClF2NO6/c1-29(2,3)39-28(35)33-19-14-20(24(27(34)36-4)23(33)16-37-15-19)18-9-7-17(8-10-18)6-5-13-38-26-22(32)12-11-21(31)25(26)30/h7-12,19,23H,5-6,13-16H2,1-4H3
InChIKeyQQWTXNBGOQXHCW-UHFFFAOYSA-N
MW564.03 g/mol
LogP5.96
Rot. Bonds7

About 9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate

9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate (PubChem CID 86609177) has the molecular formula C29H32ClF2NO6 and a molecular weight of 564.03 g/mol. Its IUPAC name is 9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate
PubChem CID86609177
Molecular FormulaC29H32ClF2NO6
Molecular Weight564.03 g/mol
Exact Mass563.19
IUPAC Name9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)CC2COCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C29H32ClF2NO6/c1-29(2,3)39-28(35)33-19-14-20(24(27(34)36-4)23(33)16-37-15-19)18-9-7-17(8-10-18)6-5-13-38-26-22(32)12-11-21(31)25(26)30/h7-12,19,23H,5-6,13-16H2,1-4H3
InChIKeyQQWTXNBGOQXHCW-UHFFFAOYSA-N
XLogP5.96
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.03
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate (CID 86609177) is 9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate is COC(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)CC2COCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate?
The InChIKey is QQWTXNBGOQXHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2NO6/c1-29(2,3)39-28(35)33-19-14-20(24(27(34)36-4)23(33)16-37-15-19)18-9-7-17(8-10-18)6-5-13-38-26-22(32)12-11-21(31)25(26)30/h7-12,19,23H,5-6,13-16H2,1-4H3.
What are the key properties of 9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate?
9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate has a molecular weight of 564.03 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate is sourced from PubChem (CID 86609177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).