3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H17NO5 — CID 65314999

IUPAC3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NC(CO)CO
InChIInChI=1S/C12H17NO5/c14-4-8(5-15)13-11(16)9-6-1-2-7(3-6)10(9)12(17)18/h1-2,6-10,14-15H,3-5H2,(H,13,16)(H,17,18)
InChIKeyDIGVJLBDIZEAAT-UHFFFAOYSA-N
MW255.27 g/mol
LogP-1.02
Rot. Bonds5

About 3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 65314999) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID65314999
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NC(CO)CO
InChIInChI=1S/C12H17NO5/c14-4-8(5-15)13-11(16)9-6-1-2-7(3-6)10(9)12(17)18/h1-2,6-10,14-15H,3-5H2,(H,13,16)(H,17,18)
InChIKeyDIGVJLBDIZEAAT-UHFFFAOYSA-N
XLogP-1.02
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091864
3-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 79254315
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
(2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114092865
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1S,2R,3R,4R)-3-(benzhydrylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 785990
3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113466339
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
3-[(5-hydroxy-4-methylpentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106155572
3-[[(2S)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 107214745
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 65314999) is 3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NC(CO)CO.
What is the InChIKey of 3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DIGVJLBDIZEAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c14-4-8(5-15)13-11(16)9-6-1-2-7(3-6)10(9)12(17)18/h1-2,6-10,14-15H,3-5H2,(H,13,16)(H,17,18).
What are the key properties of 3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of -1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 65314999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).