tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

C18H28N4O2 — CID 97073383

IUPACtert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCc1cnc(CN2CC[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C18H28N4O2/c1-13-9-20-14(10-19-13)11-21-8-7-15-5-6-16(12-21)22(15)17(23)24-18(2,3)4/h9-10,15-16H,5-8,11-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyBWSWVAKVRSCWMO-CVEARBPZSA-N
MW332.45 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 97073383) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
PubChem CID97073383
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nametert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCc1cnc(CN2CC[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C18H28N4O2/c1-13-9-20-14(10-19-13)11-21-8-7-15-5-6-16(12-21)22(15)17(23)24-18(2,3)4/h9-10,15-16H,5-8,11-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyBWSWVAKVRSCWMO-CVEARBPZSA-N
XLogP2.76
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 97071790
tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 86803871
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-pyridin-2-yl-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71924163
tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 123747514
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-N-propylpiperidin-4-amine
CID 62845926
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl 2-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103778032
tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 86803870
tert-butyl 3-(6-methylpyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950639
tert-butyl 3-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71861422

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (CID 97073383) is tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is Cc1cnc(CN2CC[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The InChIKey is BWSWVAKVRSCWMO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13-9-20-14(10-19-13)11-21-8-7-15-5-6-16(12-21)22(15)17(23)24-18(2,3)4/h9-10,15-16H,5-8,11-12H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 332.45 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 97073383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).