(4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid

C14H22N2O5 — CID 124710694

IUPAC(4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(=O)N[C@@H]2C[C@@H](C(=O)O)CC[C@@H]21
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-7-11(17)15-9-6-8(12(18)19)4-5-10(9)16/h8-10H,4-7H2,1-3H3,(H,15,17)(H,18,19)/t8-,9+,10-/m0/s1
InChIKeyYCGDPSZZGRAOMF-AEJSXWLSSA-N
MW298.34 g/mol
LogP0.98
Rot. Bonds1

About (4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid

(4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid (PubChem CID 124710694) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name(4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid
PubChem CID124710694
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(=O)N[C@@H]2C[C@@H](C(=O)O)CC[C@@H]21
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-7-11(17)15-9-6-8(12(18)19)4-5-10(9)16/h8-10H,4-7H2,1-3H3,(H,15,17)(H,18,19)/t8-,9+,10-/m0/s1
InChIKeyYCGDPSZZGRAOMF-AEJSXWLSSA-N
XLogP0.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 97290175
(2S,4S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 146148517
2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 83903170
tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate
CID 102236237
tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate
CID 97110879
tert-butyl 2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-4-carboxylate
CID 118488087
tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate
CID 169181220
tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate
CID 82667287
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;pyrrolidine-2,5-dione
CID 67620494
(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
CID 124710107
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
CID 58110345

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid?
The IUPAC name of (4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid (CID 124710694) is (4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid.
What is the SMILES notation for (4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid?
The canonical SMILES for (4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid is CC(C)(C)OC(=O)N1CC(=O)N[C@@H]2C[C@@H](C(=O)O)CC[C@@H]21.
What is the InChIKey of (4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid?
The InChIKey is YCGDPSZZGRAOMF-AEJSXWLSSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-7-11(17)15-9-6-8(12(18)19)4-5-10(9)16/h8-10H,4-7H2,1-3H3,(H,15,17)(H,18,19)/t8-,9+,10-/m0/s1.
What are the key properties of (4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid?
(4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxylic acid is sourced from PubChem (CID 124710694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).