1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate

C26H37N3O6 — CID 163425058

IUPAC1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESCCC1[C@@H](Oc2nc3cc(OC)ccc3nc2C)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC(C)C
InChIInChI=1S/C26H37N3O6/c1-9-18-21(34-23-16(4)27-19-11-10-17(32-8)12-20(19)28-23)13-29(25(31)35-26(5,6)7)22(18)24(30)33-14-15(2)3/h10-12,15,18,21-22H,9,13-14H2,1-8H3/t18?,21-,22-/m0/s1
InChIKeyALTLJXZSUALYNE-VRJTXETASA-N
MW487.60 g/mol
LogP4.54
Rot. Bonds7

About 1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 163425058) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID163425058
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Name1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESCCC1[C@@H](Oc2nc3cc(OC)ccc3nc2C)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC(C)C
InChIInChI=1S/C26H37N3O6/c1-9-18-21(34-23-16(4)27-19-11-10-17(32-8)12-20(19)28-23)13-29(25(31)35-26(5,6)7)22(18)24(30)33-14-15(2)3/h10-12,15,18,21-22H,9,13-14H2,1-8H3/t18?,21-,22-/m0/s1
InChIKeyALTLJXZSUALYNE-VRJTXETASA-N
XLogP4.54
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 155885479
2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
CID 123737963
1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 123790956
2-methylpropyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 123440393
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 129058008
2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
CID 123930799
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 129153817
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
CID 129057844
1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate
CID 123693345
1-O-tert-butyl 2-O-(2-methylpropyl) (2S,3S,4R)-4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate
CID 129058184
tert-butyl (2S,4R)-4-(7-methoxy-3-methylquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate
CID 163582202
tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 118159959

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate (CID 163425058) is 1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate is CCC1[C@@H](Oc2nc3cc(OC)ccc3nc2C)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is ALTLJXZSUALYNE-VRJTXETASA-N. The full InChI is InChI=1S/C26H37N3O6/c1-9-18-21(34-23-16(4)27-19-11-10-17(32-8)12-20(19)28-23)13-29(25(31)35-26(5,6)7)22(18)24(30)33-14-15(2)3/h10-12,15,18,21-22H,9,13-14H2,1-8H3/t18?,21-,22-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 487.60 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 163425058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).