tert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate

C14H20N6O3 — CID 95738733

IUPACtert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nccn3c(=O)[nH]nc23)C1
InChIInChI=1S/C14H20N6O3/c1-14(2,3)23-13(22)16-9-4-6-19(8-9)10-11-17-18-12(21)20(11)7-5-15-10/h5,7,9H,4,6,8H2,1-3H3,(H,16,22)(H,18,21)/t9-/m1/s1
InChIKeyRLCWPEPSNSRIJM-SECBINFHSA-N
MW320.35 g/mol
LogP0.52
Rot. Bonds2

About tert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate (PubChem CID 95738733) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate
PubChem CID95738733
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Nametert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nccn3c(=O)[nH]nc23)C1
InChIInChI=1S/C14H20N6O3/c1-14(2,3)23-13(22)16-9-4-6-19(8-9)10-11-17-18-12(21)20(11)7-5-15-10/h5,7,9H,4,6,8H2,1-3H3,(H,16,22)(H,18,21)/t9-/m1/s1
InChIKeyRLCWPEPSNSRIJM-SECBINFHSA-N
XLogP0.52
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate (CID 95738733) is tert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2nccn3c(=O)[nH]nc23)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is RLCWPEPSNSRIJM-SECBINFHSA-N. The full InChI is InChI=1S/C14H20N6O3/c1-14(2,3)23-13(22)16-9-4-6-19(8-9)10-11-17-18-12(21)20(11)7-5-15-10/h5,7,9H,4,6,8H2,1-3H3,(H,16,22)(H,18,21)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 320.35 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 95738733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).