[(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid

C12H16N2O8 — CID 5273244

IUPAC[(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid
SMILESCOC(=O)C1=C[C@H](O)[C@@H](NC(=O)O)[C@H]([C@@H](O)[C@@H](O)CC#N)O1
InChIInChI=1S/C12H16N2O8/c1-21-11(18)7-4-6(16)8(14-12(19)20)10(22-7)9(17)5(15)2-3-13/h4-6,8-10,14-17H,2H2,1H3,(H,19,20)/t5-,6-,8+,9-,10+/m0/s1
InChIKeySEIHRQJJPLGRSO-LAVLCPKXSA-N
MW316.27 g/mol
LogP-1.93
Rot. Bonds5

About [(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid

[(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid (PubChem CID 5273244) has the molecular formula C12H16N2O8 and a molecular weight of 316.27 g/mol. Its IUPAC name is [(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid
PubChem CID5273244
Molecular FormulaC12H16N2O8
Molecular Weight316.27 g/mol
Exact Mass316.09
IUPAC Name[(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid
SMILESCOC(=O)C1=C[C@H](O)[C@@H](NC(=O)O)[C@H]([C@@H](O)[C@@H](O)CC#N)O1
InChIInChI=1S/C12H16N2O8/c1-21-11(18)7-4-6(16)8(14-12(19)20)10(22-7)9(17)5(15)2-3-13/h4-6,8-10,14-17H,2H2,1H3,(H,19,20)/t5-,6-,8+,9-,10+/m0/s1
InChIKeySEIHRQJJPLGRSO-LAVLCPKXSA-N
XLogP-1.93
TPSA169.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid?
The IUPAC name of [(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid (CID 5273244) is [(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid.
What is the SMILES notation for [(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid?
The canonical SMILES for [(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid is COC(=O)C1=C[C@H](O)[C@@H](NC(=O)O)[C@H]([C@@H](O)[C@@H](O)CC#N)O1.
What is the InChIKey of [(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid?
The InChIKey is SEIHRQJJPLGRSO-LAVLCPKXSA-N. The full InChI is InChI=1S/C12H16N2O8/c1-21-11(18)7-4-6(16)8(14-12(19)20)10(22-7)9(17)5(15)2-3-13/h4-6,8-10,14-17H,2H2,1H3,(H,19,20)/t5-,6-,8+,9-,10+/m0/s1.
What are the key properties of [(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid?
[(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid has a molecular weight of 316.27 g/mol, XLogP of -1.93, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-4-hydroxy-6-methoxycarbonyl-3,4-dihydro-2H-pyran-3-yl]carbamic acid is sourced from PubChem (CID 5273244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).