2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate

C22H27F2N3O4 — CID 163814697

IUPAC2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate
SMILESC=CC(F)(F)c1nc2ccc(OC)cc2nc1O[C@H]1CN[C@H](C(=O)OCC(C)C)C1C
InChIInChI=1S/C22H27F2N3O4/c1-6-22(23,24)19-20(27-16-9-14(29-5)7-8-15(16)26-19)31-17-10-25-18(13(17)4)21(28)30-11-12(2)3/h6-9,12-13,17-18,25H,1,10-11H2,2-5H3/t13?,17-,18-/m0/s1
InChIKeyNQGYNZOWNINGKE-RHGDZWTLSA-N
MW435.47 g/mol
LogP3.47
Rot. Bonds8

About 2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate

2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate (PubChem CID 163814697) has the molecular formula C22H27F2N3O4 and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate
PubChem CID163814697
Molecular FormulaC22H27F2N3O4
Molecular Weight435.47 g/mol
Exact Mass435.20
IUPAC Name2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate
SMILESC=CC(F)(F)c1nc2ccc(OC)cc2nc1O[C@H]1CN[C@H](C(=O)OCC(C)C)C1C
InChIInChI=1S/C22H27F2N3O4/c1-6-22(23,24)19-20(27-16-9-14(29-5)7-8-15(16)26-19)31-17-10-25-18(13(17)4)21(28)30-11-12(2)3/h6-9,12-13,17-18,25H,1,10-11H2,2-5H3/t13?,17-,18-/m0/s1
InChIKeyNQGYNZOWNINGKE-RHGDZWTLSA-N
XLogP3.47
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
CID 129057844
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate
CID 129057949
tert-butyl (2S,4R)-4-(7-methoxy-3-methylquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate
CID 163582202
tert-butyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate
CID 123247499
2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 129057883
methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
CID 90442335
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
CID 161229652
CID 161229652
methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
CID 90442337
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
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 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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate?
The IUPAC name of 2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate (CID 163814697) is 2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate?
The canonical SMILES for 2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate is C=CC(F)(F)c1nc2ccc(OC)cc2nc1O[C@H]1CN[C@H](C(=O)OCC(C)C)C1C.
What is the InChIKey of 2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate?
The InChIKey is NQGYNZOWNINGKE-RHGDZWTLSA-N. The full InChI is InChI=1S/C22H27F2N3O4/c1-6-22(23,24)19-20(27-16-9-14(29-5)7-8-15(16)26-19)31-17-10-25-18(13(17)4)21(28)30-11-12(2)3/h6-9,12-13,17-18,25H,1,10-11H2,2-5H3/t13?,17-,18-/m0/s1.
What are the key properties of 2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate?
2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate has a molecular weight of 435.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 163814697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).