cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate

C40H43F3N4O7 — CID 69302302

IUPACcyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate
SMILESCc1cccc(OC(C(N)=O)[C@@]23CC(c4ccc(CCCOc5c(F)ccc(F)c5F)cc4)=C(C(=O)OC4CC4)[C@H](CN(C(=O)C4C[C@H](O)CN4)C2)N3)c1
InChIInChI=1S/C40H43F3N4O7/c1-22-4-2-6-27(16-22)53-36(37(44)49)40-18-28(24-9-7-23(8-10-24)5-3-15-52-35-30(42)14-13-29(41)34(35)43)33(39(51)54-26-11-12-26)32(46-40)20-47(21-40)38(50)31-17-25(48)19-45-31/h2,4,6-10,13-14,16,25-26,31-32,36,45-46,48H,3,5,11-12,15,17-21H2,1H3,(H2,44,49)/t25-,31?,32-,36?,40+/m0/s1
InChIKeyJJBUHHXICHGTEI-NFYHODPUSA-N
MW748.80 g/mol
LogP3.48
Rot. Bonds13

About cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate

cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate (PubChem CID 69302302) has the molecular formula C40H43F3N4O7 and a molecular weight of 748.80 g/mol. Its IUPAC name is cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate.

Molecular Properties

Compound Namecyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate
PubChem CID69302302
Molecular FormulaC40H43F3N4O7
Molecular Weight748.80 g/mol
Exact Mass748.31
IUPAC Namecyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate
SMILESCc1cccc(OC(C(N)=O)[C@@]23CC(c4ccc(CCCOc5c(F)ccc(F)c5F)cc4)=C(C(=O)OC4CC4)[C@H](CN(C(=O)C4C[C@H](O)CN4)C2)N3)c1
InChIInChI=1S/C40H43F3N4O7/c1-22-4-2-6-27(16-22)53-36(37(44)49)40-18-28(24-9-7-23(8-10-24)5-3-15-52-35-30(42)14-13-29(41)34(35)43)33(39(51)54-26-11-12-26)32(46-40)20-47(21-40)38(50)31-17-25(48)19-45-31/h2,4,6-10,13-14,16,25-26,31-32,36,45-46,48H,3,5,11-12,15,17-21H2,1H3,(H2,44,49)/t25-,31?,32-,36?,40+/m0/s1
InChIKeyJJBUHHXICHGTEI-NFYHODPUSA-N
XLogP3.48
TPSA152.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.80
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate?
The IUPAC name of cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate (CID 69302302) is cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate.
What is the SMILES notation for cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate?
The canonical SMILES for cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate is Cc1cccc(OC(C(N)=O)[C@@]23CC(c4ccc(CCCOc5c(F)ccc(F)c5F)cc4)=C(C(=O)OC4CC4)[C@H](CN(C(=O)C4C[C@H](O)CN4)C2)N3)c1.
What is the InChIKey of cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate?
The InChIKey is JJBUHHXICHGTEI-NFYHODPUSA-N. The full InChI is InChI=1S/C40H43F3N4O7/c1-22-4-2-6-27(16-22)53-36(37(44)49)40-18-28(24-9-7-23(8-10-24)5-3-15-52-35-30(42)14-13-29(41)34(35)43)33(39(51)54-26-11-12-26)32(46-40)20-47(21-40)38(50)31-17-25(48)19-45-31/h2,4,6-10,13-14,16,25-26,31-32,36,45-46,48H,3,5,11-12,15,17-21H2,1H3,(H2,44,49)/t25-,31?,32-,36?,40+/m0/s1.
What are the key properties of cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate?
cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate has a molecular weight of 748.80 g/mol, XLogP of 3.48, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl (1R,5R)-1-[2-amino-1-(3-methylphenoxy)-2-oxoethyl]-3-[(4S)-4-hydroxypyrrolidine-2-carbonyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate is sourced from PubChem (CID 69302302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).