tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate

C14H22N4O2 — CID 97171199

IUPACtert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2cnccn2)C1
InChIInChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-7-4-11(10-18)8-17-12-9-15-5-6-16-12/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyLHEMBMSMZAGHNJ-NSHDSACASA-N
MW278.36 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 97171199) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID97171199
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nametert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2cnccn2)C1
InChIInChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-7-4-11(10-18)8-17-12-9-15-5-6-16-12/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyLHEMBMSMZAGHNJ-NSHDSACASA-N
XLogP2.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 159967570
tert-butyl (3R)-3-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176740
tert-butyl (3R)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171366
tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171365
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249133
tert-butyl (2R)-2-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172702
tert-butyl 3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647808
tert-butyl (3R)-3-[[(1R)-1-pyrazin-2-ylethoxy]methyl]pyrrolidine-1-carboxylate
CID 97175928
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate (CID 97171199) is tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CNc2cnccn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LHEMBMSMZAGHNJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-7-4-11(10-18)8-17-12-9-15-5-6-16-12/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 278.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97171199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).