3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H25NO4 — CID 106252407

IUPAC3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(CC)(CO)CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H25NO4/c1-3-16(4-2,9-18)8-17-14(19)12-10-5-6-11(7-10)13(12)15(20)21/h5-6,10-13,18H,3-4,7-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyNQFMQQTXMDRUBN-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.42
Rot. Bonds7

About 3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 106252407) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID106252407
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(CC)(CO)CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H25NO4/c1-3-16(4-2,9-18)8-17-14(19)12-10-5-6-11(7-10)13(12)15(20)21/h5-6,10-13,18H,3-4,7-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyNQFMQQTXMDRUBN-UHFFFAOYSA-N
XLogP1.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106142150
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114174147
(2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091575
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
(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
3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 66090597
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
3-[(2-methylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113463671
3-[[(2S)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 107214745
3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529038

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 106252407) is 3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC(CC)(CO)CNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NQFMQQTXMDRUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-3-16(4-2,9-18)8-17-14(19)12-10-5-6-11(7-10)13(12)15(20)21/h5-6,10-13,18H,3-4,7-9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 106252407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).