N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide

C8H11NO4 — CID 10081106

IUPACN-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide
SMILESCC(=O)NC1=C[C@@H](O)[C@@H](O)CC1=O
InChIInChI=1S/C8H11NO4/c1-4(10)9-5-2-7(12)8(13)3-6(5)11/h2,7-8,12-13H,3H2,1H3,(H,9,10)/t7-,8+/m1/s1
InChIKeyIXJGDLQDYQZOBH-SFYZADRCSA-N
MW185.18 g/mol
LogP-1.30
Rot. Bonds1

About N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide

N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide (PubChem CID 10081106) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide
PubChem CID10081106
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC NameN-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide
SMILESCC(=O)NC1=C[C@@H](O)[C@@H](O)CC1=O
InChIInChI=1S/C8H11NO4/c1-4(10)9-5-2-7(12)8(13)3-6(5)11/h2,7-8,12-13H,3H2,1H3,(H,9,10)/t7-,8+/m1/s1
InChIKeyIXJGDLQDYQZOBH-SFYZADRCSA-N
XLogP-1.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide?
The IUPAC name of N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide (CID 10081106) is N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide.
What is the SMILES notation for N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide?
The canonical SMILES for N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide is CC(=O)NC1=C[C@@H](O)[C@@H](O)CC1=O.
What is the InChIKey of N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide?
The InChIKey is IXJGDLQDYQZOBH-SFYZADRCSA-N. The full InChI is InChI=1S/C8H11NO4/c1-4(10)9-5-2-7(12)8(13)3-6(5)11/h2,7-8,12-13H,3H2,1H3,(H,9,10)/t7-,8+/m1/s1.
What are the key properties of N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide?
N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide has a molecular weight of 185.18 g/mol, XLogP of -1.30, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetamide is sourced from PubChem (CID 10081106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).