tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate

C16H25N5O3 — CID 122153741

IUPACtert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C16H25N5O3/c1-11-7-21(15(23)24-16(2,3)4)8-12(11)14(22)19-5-6-20-10-17-18-13(20)9-19/h10-12H,5-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyNDQWACWDAPXAAY-VXGBXAGGSA-N
MW335.41 g/mol
LogP1.12
Rot. Bonds1

About tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 122153741) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID122153741
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Nametert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C16H25N5O3/c1-11-7-21(15(23)24-16(2,3)4)8-12(11)14(22)19-5-6-20-10-17-18-13(20)9-19/h10-12H,5-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyNDQWACWDAPXAAY-VXGBXAGGSA-N
XLogP1.12
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 64576761
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate
CID 154701035
4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70397122
(6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid
CID 97111174
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 2-iodo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
CID 130115016
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 118980688
tert-butyl (2R,6R)-2-carbamoyl-6-methylmorpholine-4-carboxylate
CID 177184014
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-carbamoyl-4-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
CID 131676772

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate (CID 122153741) is tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)N1CCn2cnnc2C1.
What is the InChIKey of tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is NDQWACWDAPXAAY-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-11-7-21(15(23)24-16(2,3)4)8-12(11)14(22)19-5-6-20-10-17-18-13(20)9-19/h10-12H,5-9H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122153741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).