3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H32N2O4 — CID 101403535

IUPAC3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCN(C1C2C=CC(O2)C1C(=O)O)[C@@H](C(=O)NC1CCCCC1)C(C)C
InChIInChI=1S/C21H32N2O4/c1-4-12-23(19-16-11-10-15(27-16)17(19)21(25)26)18(13(2)3)20(24)22-14-8-6-5-7-9-14/h4,10-11,13-19H,1,5-9,12H2,2-3H3,(H,22,24)(H,25,26)/t15?,16?,17?,18-,19?/m1/s1
InChIKeyWRKGOTCHWLQVTF-GSBYPIHSSA-N
MW376.50 g/mol
LogP2.35
Rot. Bonds8

About 3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 101403535) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID101403535
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCN(C1C2C=CC(O2)C1C(=O)O)[C@@H](C(=O)NC1CCCCC1)C(C)C
InChIInChI=1S/C21H32N2O4/c1-4-12-23(19-16-11-10-15(27-16)17(19)21(25)26)18(13(2)3)20(24)22-14-8-6-5-7-9-14/h4,10-11,13-19H,1,5-9,12H2,2-3H3,(H,22,24)(H,25,26)/t15?,16?,17?,18-,19?/m1/s1
InChIKeyWRKGOTCHWLQVTF-GSBYPIHSSA-N
XLogP2.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

methyl (2S,3S,3aS,7aR)-4-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
CID 101403537
methyl (1S,4R)-3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134886922
3-[Butyl-[2-(ethylamino)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91124736
3-{[2-(Morpholin-4-yl)ethyl]carbamoyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4446302
(1S,2R,3S,4R)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51673371
(1S,2R,3R,4R)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51673373
(1S,2R,3S,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298066
(1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298067
(1S,2S,3R,4R)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100734530
(1R,2S,3R,4R)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100734542
(1R,2R,3R,4R)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100734551
ethyl (1R,2S,3S,4S)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101381325

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 101403535) is 3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=CCN(C1C2C=CC(O2)C1C(=O)O)[C@@H](C(=O)NC1CCCCC1)C(C)C.
What is the InChIKey of 3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WRKGOTCHWLQVTF-GSBYPIHSSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-4-12-23(19-16-11-10-15(27-16)17(19)21(25)26)18(13(2)3)20(24)22-14-8-6-5-7-9-14/h4,10-11,13-19H,1,5-9,12H2,2-3H3,(H,22,24)(H,25,26)/t15?,16?,17?,18-,19?/m1/s1.
What are the key properties of 3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 376.50 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 101403535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).