methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate

C14H23NO3 — CID 108808723

IUPACmethyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C14H23NO3/c1-9(12-8-10-3-4-11(12)7-10)15-13(16)5-6-14(17)18-2/h9-12H,3-8H2,1-2H3,(H,15,16)
InChIKeyPTNPRWALYPACBE-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.88
Rot. Bonds5

About methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate

methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate (PubChem CID 108808723) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate
PubChem CID108808723
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C14H23NO3/c1-9(12-8-10-3-4-11(12)7-10)15-13(16)5-6-14(17)18-2/h9-12H,3-8H2,1-2H3,(H,15,16)
InChIKeyPTNPRWALYPACBE-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-oxopropyl]sulfanylpropanamide
CID 100726421
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
4-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanamide;hydrochloride
CID 120558701
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbutanamide
CID 98233114
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(methylamino)butanamide
CID 60841318
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxyethylamino)acetamide
CID 129429061
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-cyclohexylpropanamide
CID 98329878
sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate
CID 154802194
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 54924868

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate (CID 108808723) is methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate?
The InChIKey is PTNPRWALYPACBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9(12-8-10-3-4-11(12)7-10)15-13(16)5-6-14(17)18-2/h9-12H,3-8H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate?
methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate has a molecular weight of 253.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 108808723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).