3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid

C12H19NO3 — CID 63685758

IUPAC3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid
SMILESCN(CC1CC2CCC1C2)C(=O)CC(=O)O
InChIInChI=1S/C12H19NO3/c1-13(11(14)6-12(15)16)7-10-5-8-2-3-9(10)4-8/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyADFBSFAQFIEHQJ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.36
Rot. Bonds4

About 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid

3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid (PubChem CID 63685758) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid
PubChem CID63685758
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid
SMILESCN(CC1CC2CCC1C2)C(=O)CC(=O)O
InChIInChI=1S/C12H19NO3/c1-13(11(14)6-12(15)16)7-10-5-8-2-3-9(10)4-8/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyADFBSFAQFIEHQJ-UHFFFAOYSA-N
XLogP1.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]-cyclopropylamino]propanoic acid
CID 63682050
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-hydroxy-N-methylpentanamide
CID 79199997
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-cyclobutyl-1-methylurea
CID 116656057
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 77017047
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methylacetamide
CID 79611059
(2S)-2-amino-N-[2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2-oxoethyl]-3-methylbutanamide
CID 82964218
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 63682043
4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxy-N-methylbutanamide
CID 103155894
(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]amino]methyl]pentanoic acid
CID 81068551
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]-butan-2-ylamino]acetic acid
CID 63684063
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylbutanamide
CID 63681740

Frequently Asked Questions

What is the IUPAC name of 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid (CID 63685758) is 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid is CN(CC1CC2CCC1C2)C(=O)CC(=O)O.
What is the InChIKey of 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid?
The InChIKey is ADFBSFAQFIEHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-13(11(14)6-12(15)16)7-10-5-8-2-3-9(10)4-8/h8-10H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid?
3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 63685758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).