tert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid

C13H18N4O3 — CID 91391581

IUPACtert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(c2cnccn2)C1=O
InChIInChI=1S/C13H18N4O3/c1-13(2,3)17(12(19)20)9-4-7-16(11(9)18)10-8-14-5-6-15-10/h5-6,8-9H,4,7H2,1-3H3,(H,19,20)/t9-/m0/s1
InChIKeySINGRIICFAMIJM-VIFPVBQESA-N
MW278.31 g/mol
LogP1.36
Rot. Bonds2

About tert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid

tert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid (PubChem CID 91391581) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is tert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid
PubChem CID91391581
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Nametert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(c2cnccn2)C1=O
InChIInChI=1S/C13H18N4O3/c1-13(2,3)17(12(19)20)9-4-7-16(11(9)18)10-8-14-5-6-15-10/h5-6,8-9H,4,7H2,1-3H3,(H,19,20)/t9-/m0/s1
InChIKeySINGRIICFAMIJM-VIFPVBQESA-N
XLogP1.36
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-Dimethyl-3-pyrazin-2-ylimidazolidine-2,4-dione
CID 162655970
1-butanoyl-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 75508740
(4S)-4-[[3-(dimethylamino)pyrazin-2-yl]amino]-1-methylpyrrolidin-2-one
CID 164631980
4-Fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 68476050
9-Methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
CID 155857632
9-Propan-2-yl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
CID 155857765
9-Methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one
CID 131638576
9-Propan-2-yl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one
CID 131657301
2-(10-Oxo-9-propan-2-yl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-6-yl)acetonitrile
CID 134072975
tert-butyl N-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamate
CID 10989548
1-(2-Pyrazinyl)-2-pyrrolidinone
CID 21255071
4-Amino-1-pyrazin-2-ylpyrrolidin-2-one
CID 43616165

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid (CID 91391581) is tert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CCN(c2cnccn2)C1=O.
What is the InChIKey of tert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid?
The InChIKey is SINGRIICFAMIJM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4O3/c1-13(2,3)17(12(19)20)9-4-7-16(11(9)18)10-8-14-5-6-15-10/h5-6,8-9H,4,7H2,1-3H3,(H,19,20)/t9-/m0/s1.
What are the key properties of tert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid has a molecular weight of 278.31 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-2-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 91391581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).