tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate

C13H20N4O2 — CID 158627414

IUPACtert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CCN(c2nccnn2)C1
InChIInChI=1S/C13H20N4O2/c1-13(2,3)19-11(18)8-10-4-7-17(9-10)12-14-5-6-15-16-12/h5-6,10H,4,7-9H2,1-3H3/t10-/m0/s1
InChIKeyIHYFDEVJLRTWKM-JTQLQIEISA-N
MW264.33 g/mol
LogP1.43
Rot. Bonds3

About tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate

tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate (PubChem CID 158627414) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate
PubChem CID158627414
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Nametert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CCN(c2nccnn2)C1
InChIInChI=1S/C13H20N4O2/c1-13(2,3)19-11(18)8-10-4-7-17(9-10)12-14-5-6-15-16-12/h5-6,10H,4,7-9H2,1-3H3/t10-/m0/s1
InChIKeyIHYFDEVJLRTWKM-JTQLQIEISA-N
XLogP1.43
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]acetate
CID 171697727
CID 166471893
CID 166471893
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
CID 161233827
tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate
CID 167632250
tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate
CID 158758384
(2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 148943418
tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97176211
N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118542697
2-[1-(4-propan-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]acetic acid
CID 112636156
tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxylate
CID 155296742
tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate
CID 158978269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate (CID 158627414) is tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1CCN(c2nccnn2)C1.
What is the InChIKey of tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate?
The InChIKey is IHYFDEVJLRTWKM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O2/c1-13(2,3)19-11(18)8-10-4-7-17(9-10)12-14-5-6-15-16-12/h5-6,10H,4,7-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate?
tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate has a molecular weight of 264.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 158627414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).