benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate

C20H29N3O2 — CID 140713534

IUPACbenzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCNC2C(N3CCCC3)CCCC21
InChIInChI=1S/C20H29N3O2/c24-20(25-15-16-7-2-1-3-8-16)23-14-11-21-19-17(9-6-10-18(19)23)22-12-4-5-13-22/h1-3,7-8,17-19,21H,4-6,9-15H2
InChIKeyZVYSELUTGVAJIB-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.61
Rot. Bonds3

About benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate

benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate (PubChem CID 140713534) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
PubChem CID140713534
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Namebenzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCNC2C(N3CCCC3)CCCC21
InChIInChI=1S/C20H29N3O2/c24-20(25-15-16-7-2-1-3-8-16)23-14-11-21-19-17(9-6-10-18(19)23)22-12-4-5-13-22/h1-3,7-8,17-19,21H,4-6,9-15H2
InChIKeyZVYSELUTGVAJIB-UHFFFAOYSA-N
XLogP2.61
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate with MolForge

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Related Compounds

benzyl 2,3-dimethylpiperazine-1-carboxylate
CID 66936127
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CID 155821015
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
CID 67355838
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
benzyl 3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 130159978
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979

Frequently Asked Questions

What is the IUPAC name of benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate?
The IUPAC name of benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate (CID 140713534) is benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate.
What is the SMILES notation for benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate?
The canonical SMILES for benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate is O=C(OCc1ccccc1)N1CCNC2C(N3CCCC3)CCCC21.
What is the InChIKey of benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate?
The InChIKey is ZVYSELUTGVAJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-20(25-15-16-7-2-1-3-8-16)23-14-11-21-19-17(9-6-10-18(19)23)22-12-4-5-13-22/h1-3,7-8,17-19,21H,4-6,9-15H2.
What are the key properties of benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate?
benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate is sourced from PubChem (CID 140713534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).