1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate

C26H28N2O5 — CID 59408866

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESC=Cc1ccc2c(c1)c(O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1)nc1ccccc12
InChIInChI=1S/C26H28N2O5/c1-6-16-11-12-18-19-9-7-8-10-21(19)27-23(20(18)13-16)32-17-14-22(24(29)31-5)28(15-17)25(30)33-26(2,3)4/h6-13,17,22H,1,14-15H2,2-5H3/t17-,22+/m1/s1
InChIKeyIDSJHJWRFYZXNB-VGSWGCGISA-N
MW448.52 g/mol
LogP4.96
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 59408866) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID59408866
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESC=Cc1ccc2c(c1)c(O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1)nc1ccccc12
InChIInChI=1S/C26H28N2O5/c1-6-16-11-12-18-19-9-7-8-10-21(19)27-23(20(18)13-16)32-17-14-22(24(29)31-5)28(15-17)25(30)33-26(2,3)4/h6-13,17,22H,1,14-15H2,2-5H3/t17-,22+/m1/s1
InChIKeyIDSJHJWRFYZXNB-VGSWGCGISA-N
XLogP4.96
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid
CID 67296724
(2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91275341
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 90442339
1-O-tert-butyl 2-O-methyl 4-(6-methoxy-2-methylquinazolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
CID 23595568
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 142505563
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 90442334
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate
CID 123832554
2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 158137523
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
8-ethenyl-6-[(3R,5S)-5-methylpyrrolidin-3-yl]oxyphenanthridine
CID 141227735

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate (CID 59408866) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate is C=Cc1ccc2c(c1)c(O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1)nc1ccccc12.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is IDSJHJWRFYZXNB-VGSWGCGISA-N. The full InChI is InChI=1S/C26H28N2O5/c1-6-16-11-12-18-19-9-7-8-10-21(19)27-23(20(18)13-16)32-17-14-22(24(29)31-5)28(15-17)25(30)33-26(2,3)4/h6-13,17,22H,1,14-15H2,2-5H3/t17-,22+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59408866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).