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

C16H23N3O4 — CID 97171365

IUPACtert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COCC(=O)c2cnccn2)C1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(21)19-7-4-12(9-19)10-22-11-14(20)13-8-17-5-6-18-13/h5-6,8,12H,4,7,9-11H2,1-3H3/t12-/m0/s1
InChIKeyQLBKULVCDRDYCP-LBPRGKRZSA-N
MW321.38 g/mol
LogP1.93
Rot. Bonds5

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

tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 97171365) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID97171365
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COCC(=O)c2cnccn2)C1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(21)19-7-4-12(9-19)10-22-11-14(20)13-8-17-5-6-18-13/h5-6,8,12H,4,7,9-11H2,1-3H3/t12-/m0/s1
InChIKeyQLBKULVCDRDYCP-LBPRGKRZSA-N
XLogP1.93
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171366
tert-butyl (3R)-3-[(2-oxo-2-pyridin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171364
tert-butyl 4-[3-(2-oxo-2-pyrazin-2-ylethoxy)propyl]piperidine-1-carboxylate
CID 71630050
tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97171199
tert-butyl (3R)-3-[[(1R)-1-pyrazin-2-ylethoxy]methyl]pyrrolidine-1-carboxylate
CID 97175928
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
tert-butyl 3-[methyl-(2-oxo-2-pyrazin-2-ylethyl)amino]piperidine-1-carboxylate
CID 71647334
tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 71630347
tert-butyl 3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647808
tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249133
tert-butyl N-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 71632480
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate
CID 97171383

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate (CID 97171365) is tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](COCC(=O)c2cnccn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is QLBKULVCDRDYCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(21)19-7-4-12(9-19)10-22-11-14(20)13-8-17-5-6-18-13/h5-6,8,12H,4,7,9-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97171365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).