dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate

C14H18N4O6 — CID 163309655

IUPACdimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate
SMILESCOC(=O)[C@@]12CN(C(=O)CCc3n[nH]c(=O)[nH]3)C[C@]1(C(=O)OC)C2
InChIInChI=1S/C14H18N4O6/c1-23-10(20)13-5-14(13,11(21)24-2)7-18(6-13)9(19)4-3-8-15-12(22)17-16-8/h3-7H2,1-2H3,(H2,15,16,17,22)/t13-,14+
InChIKeyFIHPNUSJCHETQI-OKILXGFUSA-N
MW338.32 g/mol
LogP-1.40
Rot. Bonds5

About dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate

dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate (PubChem CID 163309655) has the molecular formula C14H18N4O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate
PubChem CID163309655
Molecular FormulaC14H18N4O6
Molecular Weight338.32 g/mol
Exact Mass338.12
IUPAC Namedimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate
SMILESCOC(=O)[C@@]12CN(C(=O)CCc3n[nH]c(=O)[nH]3)C[C@]1(C(=O)OC)C2
InChIInChI=1S/C14H18N4O6/c1-23-10(20)13-5-14(13,11(21)24-2)7-18(6-13)9(19)4-3-8-15-12(22)17-16-8/h3-7H2,1-2H3,(H2,15,16,17,22)/t13-,14+
InChIKeyFIHPNUSJCHETQI-OKILXGFUSA-N
XLogP-1.40
TPSA134.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate with MolForge

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Related Compounds

3-[3-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 157015779
3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 157012051
3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 156584056
3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 165420685
formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 163341139
3-[3-[(8R)-2-cyclopropyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 165422773
3-[3-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 165424295
3-[3-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 157017436
formic acid;(2'S,3R)-1'-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 171322196
formic acid;3-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 163340474
3-[2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137247623
dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride
CID 171711060

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate?
The IUPAC name of dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate (CID 163309655) is dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate is COC(=O)[C@@]12CN(C(=O)CCc3n[nH]c(=O)[nH]3)C[C@]1(C(=O)OC)C2.
What is the InChIKey of dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate?
The InChIKey is FIHPNUSJCHETQI-OKILXGFUSA-N. The full InChI is InChI=1S/C14H18N4O6/c1-23-10(20)13-5-14(13,11(21)24-2)7-18(6-13)9(19)4-3-8-15-12(22)17-16-8/h3-7H2,1-2H3,(H2,15,16,17,22)/t13-,14+.
What are the key properties of dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate?
dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate has a molecular weight of 338.32 g/mol, XLogP of -1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate is sourced from PubChem (CID 163309655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).