[(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate

C15H22N2O4 — CID 163914863

IUPAC[(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate
SMILESCC[C@@H]1OC(c2ccncc2N)C[C@H](OC(C)=O)[C@@]1(C)O
InChIInChI=1S/C15H22N2O4/c1-4-13-15(3,19)14(20-9(2)18)7-12(21-13)10-5-6-17-8-11(10)16/h5-6,8,12-14,19H,4,7,16H2,1-3H3/t12?,13-,14-,15-/m0/s1
InChIKeyQVIYMVBUVYCHTA-WLUIXCMPSA-N
MW294.35 g/mol
LogP1.59
Rot. Bonds3

About [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate

[(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate (PubChem CID 163914863) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate
PubChem CID163914863
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate
SMILESCC[C@@H]1OC(c2ccncc2N)C[C@H](OC(C)=O)[C@@]1(C)O
InChIInChI=1S/C15H22N2O4/c1-4-13-15(3,19)14(20-9(2)18)7-12(21-13)10-5-6-17-8-11(10)16/h5-6,8,12-14,19H,4,7,16H2,1-3H3/t12?,13-,14-,15-/m0/s1
InChIKeyQVIYMVBUVYCHTA-WLUIXCMPSA-N
XLogP1.59
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(2S,3R,4R,6S)-6-(3-amino-4-pyridinyl)-3-hydroxy-2,3-dimethyloxan-4-yl]acetate
CID 157330908
[3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate
CID 66652442
tert-butyl N-[6-(3-amino-4-pyridinyl)-2-cyclopropyl-3-hydroxy-3-methyloxan-4-yl]carbamate
CID 77241039
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-[(2S,4R,6S)-2-(3-amino-4-pyridinyl)-6-methyloxan-4-yl]carbamate
CID 123505509
(1S,2S,4S,6R)-4-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohexan-1-ol
CID 70656065
(2R,3S,4S,6R)-6-(3-amino-4-pyridinyl)-2-ethyl-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxane-3-carbonitrile
CID 67208347
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
[3-(3-amino-4-pyridinyl)-5-propan-2-ylcyclohexyl]carbamic acid
CID 70654981
[(1R,3R,5S)-3-(3-amino-4-pyridinyl)-5-propan-2-ylcyclohexyl]carbamic acid
CID 70654626
3-amino-N-cyclopropyl-N-ethylpyridine-4-carboxamide
CID 105068531
4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol
CID 131740657

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate (CID 163914863) is [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate is CC[C@@H]1OC(c2ccncc2N)C[C@H](OC(C)=O)[C@@]1(C)O.
What is the InChIKey of [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate?
The InChIKey is QVIYMVBUVYCHTA-WLUIXCMPSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-13-15(3,19)14(20-9(2)18)7-12(21-13)10-5-6-17-8-11(10)16/h5-6,8,12-14,19H,4,7,16H2,1-3H3/t12?,13-,14-,15-/m0/s1.
What are the key properties of [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate?
[(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate has a molecular weight of 294.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate is sourced from PubChem (CID 163914863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).