4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid

C14H20N2O4 — CID 77017047

IUPAC4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(CC1CC2CCC1C2)C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C14H20N2O4/c1-16(8-11-7-9-2-3-10(11)6-9)14(20)15-12(17)4-5-13(18)19/h4-5,9-11H,2-3,6-8H2,1H3,(H,18,19)(H,15,17,20)
InChIKeyFNAYJZXFZWBEHO-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.23
Rot. Bonds4

About 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid

4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 77017047) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID77017047
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(CC1CC2CCC1C2)C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C14H20N2O4/c1-16(8-11-7-9-2-3-10(11)6-9)14(20)15-12(17)4-5-13(18)19/h4-5,9-11H,2-3,6-8H2,1H3,(H,18,19)(H,15,17,20)
InChIKeyFNAYJZXFZWBEHO-UHFFFAOYSA-N
XLogP1.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]-3-chloropropanamide
CID 55233841
N-[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]-2-chloropropanamide
CID 63684997
3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid
CID 63685758
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-cyclobutyl-1-methylurea
CID 116656057
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 63682043
(2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 63682031
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]-cyclopropylamino]propanoic acid
CID 63682050
3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81068551
4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
CID 79319754
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64892270
3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 77017034
2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methylbutanamide
CID 63683674

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 77017047) is 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid is CN(CC1CC2CCC1C2)C(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is FNAYJZXFZWBEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-16(8-11-7-9-2-3-10(11)6-9)14(20)15-12(17)4-5-13(18)19/h4-5,9-11H,2-3,6-8H2,1H3,(H,18,19)(H,15,17,20).
What are the key properties of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77017047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).