tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate

C16H26N4O3 — CID 97168287

IUPACtert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1nccnc1CNC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N4O3/c1-16(2,3)23-15(21)20-9-5-6-12(20)10-17-11-13-14(22-4)19-8-7-18-13/h7-8,12,17H,5-6,9-11H2,1-4H3/t12-/m0/s1
InChIKeyUUHXJSAUESGXDQ-LBPRGKRZSA-N
MW322.41 g/mol
LogP1.97
Rot. Bonds5

About tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97168287) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID97168287
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Nametert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1nccnc1CNC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N4O3/c1-16(2,3)23-15(21)20-9-5-6-12(20)10-17-11-13-14(22-4)19-8-7-18-13/h7-8,12,17H,5-6,9-11H2,1-4H3/t12-/m0/s1
InChIKeyUUHXJSAUESGXDQ-LBPRGKRZSA-N
XLogP1.97
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 106637826
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl (2R)-2-[(pyrazin-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172794
tert-butyl (3R)-3-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97168288
tert-butyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 106393232
tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172784
tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172791
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl (2R)-2-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172702
tert-butyl 2-[(1,2-oxazol-3-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638873
tert-butyl 2-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103778032

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate (CID 97168287) is tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate is COc1nccnc1CNC[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is UUHXJSAUESGXDQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-16(2,3)23-15(21)20-9-5-6-12(20)10-17-11-13-14(22-4)19-8-7-18-13/h7-8,12,17H,5-6,9-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97168287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).