tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate

C20H35N3O5 — CID 101431778

IUPACtert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1[C@H](O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35N3O5/c1-12(2)14-17(26-6)22-15(18(21-14)27-7)16(24)13-10-8-9-11-23(13)19(25)28-20(3,4)5/h12-16,24H,8-11H2,1-7H3/t13-,14+,15-,16+/m0/s1
InChIKeyBLSXKZNXOGSYIQ-XUWVNRHRSA-N
MW397.52 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 101431778) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate
PubChem CID101431778
Molecular FormulaC20H35N3O5
Molecular Weight397.52 g/mol
Exact Mass397.26
IUPAC Nametert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1[C@H](O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35N3O5/c1-12(2)14-17(26-6)22-15(18(21-14)27-7)16(24)13-10-8-9-11-23(13)19(25)28-20(3,4)5/h12-16,24H,8-11H2,1-7H3/t13-,14+,15-,16+/m0/s1
InChIKeyBLSXKZNXOGSYIQ-XUWVNRHRSA-N
XLogP2.63
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
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tert-butyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]piperidine-1-carboxylate
CID 102268021
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
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tert-butyl (2R)-2-[(1R)-1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 97174920
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl (2S)-2-[(1R)-1-(dimethylamino)ethyl]piperidine-1-carboxylate
CID 97175237
tert-butyl 2-(1,2-dihydroxyethyl)piperidine-1-carboxylate
CID 75952896
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate (CID 101431778) is tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate is COC1=N[C@H](C(C)C)C(OC)=N[C@H]1[C@H](O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is BLSXKZNXOGSYIQ-XUWVNRHRSA-N. The full InChI is InChI=1S/C20H35N3O5/c1-12(2)14-17(26-6)22-15(18(21-14)27-7)16(24)13-10-8-9-11-23(13)19(25)28-20(3,4)5/h12-16,24H,8-11H2,1-7H3/t13-,14+,15-,16+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 101431778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).