N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide

C12H19NO2 — CID 98153784

IUPACN-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NC[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C12H19NO2/c1-8(14)4-12(15)13-7-11-6-9-2-3-10(11)5-9/h9-11H,2-7H2,1H3,(H,13,15)/t9-,10-,11+/m1/s1
InChIKeyUBZVWTKLJJOTIE-MXWKQRLJSA-N
MW209.29 g/mol
LogP1.52
Rot. Bonds4

About N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide

N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide (PubChem CID 98153784) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide
PubChem CID98153784
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC NameN-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NC[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C12H19NO2/c1-8(14)4-12(15)13-7-11-6-9-2-3-10(11)5-9/h9-11H,2-7H2,1H3,(H,13,15)/t9-,10-,11+/m1/s1
InChIKeyUBZVWTKLJJOTIE-MXWKQRLJSA-N
XLogP1.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.52
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

4-(2-bicyclo[2.2.1]heptanylmethylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65299667
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
CID 27276337
2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)-2-oxoethoxy]acetic acid
CID 63683448
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloropropanamide
CID 63683466
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]butyl]urea
CID 124546515
N-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)-2-chloroacetamide
CID 63684817
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-piperidin-4-ylpropanamide
CID 63682104
1-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]benzene-1,3-dicarboxamide
CID 98155306
2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid
CID 71388255
2-(2-bicyclo[2.2.1]heptanyl)-N-[[2-(chloromethyl)cyclopentyl]methyl]acetamide
CID 113273845
2-(2-bicyclo[2.2.1]heptanylmethylamino)-N-(cyanomethyl)acetamide
CID 63682985
(1R,2R,4R)-N-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129435254

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide?
The IUPAC name of N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide (CID 98153784) is N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide.
What is the SMILES notation for N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide?
The canonical SMILES for N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide is CC(=O)CC(=O)NC[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide?
The InChIKey is UBZVWTKLJJOTIE-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H19NO2/c1-8(14)4-12(15)13-7-11-6-9-2-3-10(11)5-9/h9-11H,2-7H2,1H3,(H,13,15)/t9-,10-,11+/m1/s1.
What are the key properties of N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide?
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide has a molecular weight of 209.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide is sourced from PubChem (CID 98153784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).