3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid

C21H32N2O4 — CID 166598794

IUPAC3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid
SMILESCC(C)NC(=O)CCN1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2.O=CO
InChIInChI=1S/C20H30N2O2.CH2O2/c1-15(2)21-19(24)10-11-22-17-8-9-18(22)20(13-17,14-23)12-16-6-4-3-5-7-16;2-1-3/h3-7,15,17-18,23H,8-14H2,1-2H3,(H,21,24);1H,(H,2,3)/t17-,18+,20-;/m1./s1
InChIKeyKSAYNSOGPRFVSA-FLQNVMKHSA-N
MW376.50 g/mol
LogP2.06
Rot. Bonds7

About 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid

3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid (PubChem CID 166598794) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid.

Molecular Properties

Compound Name3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid
PubChem CID166598794
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid
SMILESCC(C)NC(=O)CCN1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2.O=CO
InChIInChI=1S/C20H30N2O2.CH2O2/c1-15(2)21-19(24)10-11-22-17-8-9-18(22)20(13-17,14-23)12-16-6-4-3-5-7-16;2-1-3/h3-7,15,17-18,23H,8-14H2,1-2H3,(H,21,24);1H,(H,2,3)/t17-,18+,20-;/m1./s1
InChIKeyKSAYNSOGPRFVSA-FLQNVMKHSA-N
XLogP2.06
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 146044698
2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 165424291
4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile
CID 146041894
5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 165425436
3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one
CID 146041650
4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 146038918
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-propoxyethanone
CID 146046155
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone
CID 146043439
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-thiophen-3-ylpropan-1-one
CID 146038475
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 146039401
2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 164699092
3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one
CID 165419649

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid?
The IUPAC name of 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid (CID 166598794) is 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid.
What is the SMILES notation for 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid?
The canonical SMILES for 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid is CC(C)NC(=O)CCN1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2.O=CO.
What is the InChIKey of 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid?
The InChIKey is KSAYNSOGPRFVSA-FLQNVMKHSA-N. The full InChI is InChI=1S/C20H30N2O2.CH2O2/c1-15(2)21-19(24)10-11-22-17-8-9-18(22)20(13-17,14-23)12-16-6-4-3-5-7-16;2-1-3/h3-7,15,17-18,23H,8-14H2,1-2H3,(H,21,24);1H,(H,2,3)/t17-,18+,20-;/m1./s1.
What are the key properties of 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid?
3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid has a molecular weight of 376.50 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid is sourced from PubChem (CID 166598794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).