(3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid

C12H17NO5 — CID 70020168

IUPAC(3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@@H]1C(=O)CC(C(=O)O)=C[C@H]1OC(C)C
InChIInChI=1S/C12H17NO5/c1-6(2)18-10-5-8(12(16)17)4-9(15)11(10)13-7(3)14/h5-6,10-11H,4H2,1-3H3,(H,13,14)(H,16,17)/t10-,11-/m1/s1
InChIKeyJMRTUGWRNOWSDW-GHMZBOCLSA-N
MW255.27 g/mol
LogP0.27
Rot. Bonds4

About (3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid

(3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid (PubChem CID 70020168) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid
PubChem CID70020168
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@@H]1C(=O)CC(C(=O)O)=C[C@H]1OC(C)C
InChIInChI=1S/C12H17NO5/c1-6(2)18-10-5-8(12(16)17)4-9(15)11(10)13-7(3)14/h5-6,10-11H,4H2,1-3H3,(H,13,14)(H,16,17)/t10-,11-/m1/s1
InChIKeyJMRTUGWRNOWSDW-GHMZBOCLSA-N
XLogP0.27
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid (CID 70020168) is (3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid is CC(=O)N[C@@H]1C(=O)CC(C(=O)O)=C[C@H]1OC(C)C.
What is the InChIKey of (3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid?
The InChIKey is JMRTUGWRNOWSDW-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H17NO5/c1-6(2)18-10-5-8(12(16)17)4-9(15)11(10)13-7(3)14/h5-6,10-11H,4H2,1-3H3,(H,13,14)(H,16,17)/t10-,11-/m1/s1.
What are the key properties of (3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid?
(3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-acetamido-5-oxo-3-propan-2-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 70020168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).