N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide

C11H19NO5 — CID 45483523

IUPACN-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide
SMILESCCCC(=O)N[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C11H19NO5/c1-2-3-6(14)12-8-7-10(16)9(15)5(4-13)17-11(7)8/h5,7-11,13,15-16H,2-4H2,1H3,(H,12,14)/t5-,7-,8+,9-,10-,11+/m1/s1
InChIKeyKGYGXRDKQFUUEQ-WIPGOINTSA-N
MW245.27 g/mol
LogP-1.62
Rot. Bonds4

About N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide

N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide (PubChem CID 45483523) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide.

Molecular Properties

Compound NameN-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide
PubChem CID45483523
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC NameN-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide
SMILESCCCC(=O)N[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C11H19NO5/c1-2-3-6(14)12-8-7-10(16)9(15)5(4-13)17-11(7)8/h5,7-11,13,15-16H,2-4H2,1H3,(H,12,14)/t5-,7-,8+,9-,10-,11+/m1/s1
InChIKeyKGYGXRDKQFUUEQ-WIPGOINTSA-N
XLogP-1.62
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide with MolForge

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Related Compounds

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 44439787
(1S,3R,4S,5R,6R,7S)-N-butyl-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-amine
CID 45483515
N-[(3S,4R,5S,6S)-4,5-dihydroxy-6-[(2S)-oxiran-2-yl]oxan-3-yl]acetamide
CID 91810431
N-[(3S,4R,5S,6S)-4,5-dihydroxy-6-[(2R)-oxiran-2-yl]oxan-3-yl]acetamide
CID 177896068
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 91098008
N-[(2S,3S,4R,5S,6R)-2-[2-(2-ethoxyethoxy)ethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91568358
N-acetylglucosaminylribitol
CID 129705609
N-acetyl-galactosaminyl-ribitol
CID 129705624
5-Acetamido-3-ethyl-2-(hydroxymethyl)-6-(methoxymethyl)oxan-4-olate
CID 20596713
N-[5-ethyl-4-hydroxy-6-(hydroxymethyl)-2-(methoxymethyl)oxan-3-yl]acetamide
CID 20596714
N-[4-hydroxy-6,6-dimethyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide
CID 20683845
N-[5-ethyl-6-(hydroxymethyl)-4-methoxy-2-(methoxymethyl)-5-methyloxan-3-yl]acetamide
CID 21335626

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide?
The IUPAC name of N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide (CID 45483523) is N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide.
What is the SMILES notation for N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide?
The canonical SMILES for N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide is CCCC(=O)N[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12.
What is the InChIKey of N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide?
The InChIKey is KGYGXRDKQFUUEQ-WIPGOINTSA-N. The full InChI is InChI=1S/C11H19NO5/c1-2-3-6(14)12-8-7-10(16)9(15)5(4-13)17-11(7)8/h5,7-11,13,15-16H,2-4H2,1H3,(H,12,14)/t5-,7-,8+,9-,10-,11+/m1/s1.
What are the key properties of N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide?
N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide has a molecular weight of 245.27 g/mol, XLogP of -1.62, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]butanamide is sourced from PubChem (CID 45483523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).