tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate

C18H28N2O4 — CID 157330908

IUPACtert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate
SMILESC[C@@H]1O[C@H](c2ccncc2N)C[C@H](CC(=O)OC(C)(C)C)[C@@]1(C)O
InChIInChI=1S/C18H28N2O4/c1-11-18(5,22)12(9-16(21)24-17(2,3)4)8-15(23-11)13-6-7-20-10-14(13)19/h6-7,10-12,15,22H,8-9,19H2,1-5H3/t11-,12+,15-,18-/m0/s1
InChIKeySSDMHGCIDZVPDV-TYYYEBLRSA-N
MW336.43 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate

tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate (PubChem CID 157330908) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate
PubChem CID157330908
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate
SMILESC[C@@H]1O[C@H](c2ccncc2N)C[C@H](CC(=O)OC(C)(C)C)[C@@]1(C)O
InChIInChI=1S/C18H28N2O4/c1-11-18(5,22)12(9-16(21)24-17(2,3)4)8-15(23-11)13-6-7-20-10-14(13)19/h6-7,10-12,15,22H,8-9,19H2,1-5H3/t11-,12+,15-,18-/m0/s1
InChIKeySSDMHGCIDZVPDV-TYYYEBLRSA-N
XLogP2.61
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(2S,4R,4aR,7aS)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate;tert-butyl 2-[(2R,4S,4aS,7aR)-2-(3-amino-4-pyridinyl)-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-yl]acetate
CID 162161129
tert-butyl N-[6-(3-amino-4-pyridinyl)-2-cyclopropyl-3-hydroxy-3-methyloxan-4-yl]carbamate
CID 77241039
tert-butyl N-[(2S,4R,6S)-2-(3-amino-4-pyridinyl)-6-methyloxan-4-yl]carbamate
CID 123505509
[(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate
CID 163914863
tert-butyl N-[6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxyoxan-4-yl]carbamate
CID 77241045
tert-butyl N-[(2S,4S,4aS,7aS)-2-(3-amino-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate
CID 86682518
(1S,2S,4S,6R)-4-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohexan-1-ol
CID 70656065
tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate
CID 67208140
methane;methyl N-[(2R,6S)-4-(3-amino-4-pyridinyl)-2,6-dimethylcyclohexyl]-N-methylcarbamate
CID 158503670
tert-butyl 5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-1,3,3a,4,5,6-hexahydroindole-3-carboxylate
CID 141248060
tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
CID 59455656
3,5-difluoro-4-[3-fluoro-6-[[4-[5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoic acid
CID 77158820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate (CID 157330908) is tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate is C[C@@H]1O[C@H](c2ccncc2N)C[C@H](CC(=O)OC(C)(C)C)[C@@]1(C)O.
What is the InChIKey of tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate?
The InChIKey is SSDMHGCIDZVPDV-TYYYEBLRSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-11-18(5,22)12(9-16(21)24-17(2,3)4)8-15(23-11)13-6-7-20-10-14(13)19/h6-7,10-12,15,22H,8-9,19H2,1-5H3/t11-,12+,15-,18-/m0/s1.
What are the key properties of tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate?
tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate has a molecular weight of 336.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate is sourced from PubChem (CID 157330908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).