ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

C13H23NO8 — CID 139295382

IUPACethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
SMILESCCCC(=O)N(C(=O)OCC)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO8/c1-3-5-8(16)14(13(20)21-4-2)9-11(18)10(17)7(6-15)22-12(9)19/h7,9-12,15,17-19H,3-6H2,1-2H3/t7-,9-,10-,11-,12?/m1/s1
InChIKeyQHZXDIASVPMMHW-IZDZDGOPSA-N
MW321.33 g/mol
LogP-1.43
Rot. Bonds5

About ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (PubChem CID 139295382) has the molecular formula C13H23NO8 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
PubChem CID139295382
Molecular FormulaC13H23NO8
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Nameethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
SMILESCCCC(=O)N(C(=O)OCC)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO8/c1-3-5-8(16)14(13(20)21-4-2)9-11(18)10(17)7(6-15)22-12(9)19/h7,9-12,15,17-19H,3-6H2,1-2H3/t7-,9-,10-,11-,12?/m1/s1
InChIKeyQHZXDIASVPMMHW-IZDZDGOPSA-N
XLogP-1.43
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 139295943
4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid
CID 139295593
[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate
CID 156656662
N-(pyrrolidin-1-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 139295602
(2R,3S,4R,5S,6R)-3-(diethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 124748068
(2S,3R,4S,5S,6S)-3-(diethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 51870558
ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 59036373
9H-fluoren-9-ylmethyl N-acetyl-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 175378756
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanoic acid
CID 134501433
N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide
CID 141410246
N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 139295266
ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate
CID 18601736

Frequently Asked Questions

What is the IUPAC name of ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
The IUPAC name of ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (CID 139295382) is ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.
What is the SMILES notation for ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
The canonical SMILES for ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is CCCC(=O)N(C(=O)OCC)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
The InChIKey is QHZXDIASVPMMHW-IZDZDGOPSA-N. The full InChI is InChI=1S/C13H23NO8/c1-3-5-8(16)14(13(20)21-4-2)9-11(18)10(17)7(6-15)22-12(9)19/h7,9-12,15,17-19H,3-6H2,1-2H3/t7-,9-,10-,11-,12?/m1/s1.
What are the key properties of ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate has a molecular weight of 321.33 g/mol, XLogP of -1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 139295382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).