sodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate

C34H38Cl3N6NaO7 — CID 157245301

IUPACsodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].Clc1nccnc1Cl.O=C(OCc1ccccc1)N1CC(O)C1.O=C(OCc1ccccc1)N1CC(Oc2nccnc2Cl)C1.[Na+]
InChIInChI=1S/C15H14ClN3O3.C11H13NO3.C4H2Cl2N2.C4H9O.Na/c16-13-14(18-7-6-17-13)22-12-8-19(9-12)15(20)21-10-11-4-2-1-3-5-11;13-10-6-12(7-10)11(14)15-8-9-4-2-1-3-5-9;5-3-4(6)8-2-1-7-3;1-4(2,3)5;/h1-7,12H,8-10H2;1-5,10,13H,6-8H2;1-2H;1-3H3;/q;;;-1;+1
InChIKeyAVROZCUOXXHDKM-UHFFFAOYSA-N
MW772.06 g/mol
LogP2.46
Rot. Bonds6

About sodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate

sodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate (PubChem CID 157245301) has the molecular formula C34H38Cl3N6NaO7 and a molecular weight of 772.06 g/mol. Its IUPAC name is sodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate.

Molecular Properties

Compound Namesodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate
PubChem CID157245301
Molecular FormulaC34H38Cl3N6NaO7
Molecular Weight772.06 g/mol
Exact Mass770.18
IUPAC Namesodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].Clc1nccnc1Cl.O=C(OCc1ccccc1)N1CC(O)C1.O=C(OCc1ccccc1)N1CC(Oc2nccnc2Cl)C1.[Na+]
InChIInChI=1S/C15H14ClN3O3.C11H13NO3.C4H2Cl2N2.C4H9O.Na/c16-13-14(18-7-6-17-13)22-12-8-19(9-12)15(20)21-10-11-4-2-1-3-5-11;13-10-6-12(7-10)11(14)15-8-9-4-2-1-3-5-9;5-3-4(6)8-2-1-7-3;1-4(2,3)5;/h1-7,12H,8-10H2;1-5,10,13H,6-8H2;1-2H;1-3H3;/q;;;-1;+1
InChIKeyAVROZCUOXXHDKM-UHFFFAOYSA-N
XLogP2.46
TPSA163.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.06
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate
CID 58547798
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl 4-(3,3-dimethylbutyl)-6-hydroxy-1,4-diazepane-1-carboxylate;ethane
CID 163246523
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-pyridin-2-ylazetidine-1-carboxylate
CID 146649299
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate
CID 158493517
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate?
The IUPAC name of sodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate (CID 157245301) is sodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate.
What is the SMILES notation for sodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate?
The canonical SMILES for sodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate is CC(C)(C)[O-].Clc1nccnc1Cl.O=C(OCc1ccccc1)N1CC(O)C1.O=C(OCc1ccccc1)N1CC(Oc2nccnc2Cl)C1.[Na+].
What is the InChIKey of sodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate?
The InChIKey is AVROZCUOXXHDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3.C11H13NO3.C4H2Cl2N2.C4H9O.Na/c16-13-14(18-7-6-17-13)22-12-8-19(9-12)15(20)21-10-11-4-2-1-3-5-11;13-10-6-12(7-10)11(14)15-8-9-4-2-1-3-5-9;5-3-4(6)8-2-1-7-3;1-4(2,3)5;/h1-7,12H,8-10H2;1-5,10,13H,6-8H2;1-2H;1-3H3;/q;;;-1;+1.
What are the key properties of sodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate?
sodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate has a molecular weight of 772.06 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzyl 3-(3-chloropyrazin-2-yl)oxyazetidine-1-carboxylate;benzyl 3-hydroxyazetidine-1-carboxylate;2,3-dichloropyrazine;2-methylpropan-2-olate is sourced from PubChem (CID 157245301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).