(4R)-4-acetamidocyclohexene-1-carboxylic acid

C9H13NO3 — CID 89139351

IUPAC(4R)-4-acetamidocyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1CC=C(C(=O)O)CC1
InChIInChI=1S/C9H13NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2,8H,3-5H2,1H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyVMFFNBOZZNSGDK-QMMMGPOBSA-N
MW183.21 g/mol
LogP0.69
Rot. Bonds2

About (4R)-4-acetamidocyclohexene-1-carboxylic acid

(4R)-4-acetamidocyclohexene-1-carboxylic acid (PubChem CID 89139351) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (4R)-4-acetamidocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-acetamidocyclohexene-1-carboxylic acid
PubChem CID89139351
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(4R)-4-acetamidocyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1CC=C(C(=O)O)CC1
InChIInChI=1S/C9H13NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2,8H,3-5H2,1H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyVMFFNBOZZNSGDK-QMMMGPOBSA-N
XLogP0.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S,5S)-4-acetamido-5-amino-3-butyl-cyclohexene-1-carboxylic acid
CID 505928
(3R,4R,5S)-4-acetamido-5-amino-3-(azetidin-1-yl)cyclohexene-1-carboxylic acid
CID 506108
(3R,4R,5S)-5-amino-4-acetamido-3-(pyrrolidin-1-yl)cyclohex-1-ene-1-carboxylic acid
CID 506109
(3R,4R,5S)-5-amino-4-acetamido-3-(piperidin-1-yl)cyclohex-1-ene-1-carboxylic acid
CID 506110
(3R,4R,5S)-4-acetamido-5-amino-3-(azepan-1-yl)cyclohexene-1-carboxylic acid
CID 506111
(3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid
CID 506112
(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid
CID 506113
(3R,4R,5S)-5-amino-4-acetamido-3-[methyl(propyl)amino]cyclohex-1-ene-1-carboxylic acid
CID 5329304
(3R,4R,5S)-5-amino-3-[butyl(methyl)amino]-4-acetamidocyclohex-1-ene-1-carboxylic acid
CID 5329305
(3R,4R,5S)-5-amino-4-acetamido-3-[methyl(pentan-3-yl)amino]cyclohex-1-ene-1-carboxylic acid
CID 5329306
(3R,4R,5S)-5-amino-3-[cyclohexyl(methyl)amino]-4-acetamidocyclohex-1-ene-1-carboxylic acid
CID 5329308
(3R,4R,5S)-5-amino-4-acetamido-3-[ethyl(propyl)amino]cyclohex-1-ene-1-carboxylic acid
CID 5329309

Frequently Asked Questions

What is the IUPAC name of (4R)-4-acetamidocyclohexene-1-carboxylic acid?
The IUPAC name of (4R)-4-acetamidocyclohexene-1-carboxylic acid (CID 89139351) is (4R)-4-acetamidocyclohexene-1-carboxylic acid.
What is the SMILES notation for (4R)-4-acetamidocyclohexene-1-carboxylic acid?
The canonical SMILES for (4R)-4-acetamidocyclohexene-1-carboxylic acid is CC(=O)N[C@H]1CC=C(C(=O)O)CC1.
What is the InChIKey of (4R)-4-acetamidocyclohexene-1-carboxylic acid?
The InChIKey is VMFFNBOZZNSGDK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2,8H,3-5H2,1H3,(H,10,11)(H,12,13)/t8-/m0/s1.
What are the key properties of (4R)-4-acetamidocyclohexene-1-carboxylic acid?
(4R)-4-acetamidocyclohexene-1-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-acetamidocyclohexene-1-carboxylic acid is sourced from PubChem (CID 89139351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).