3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C20H24N2O5 — CID 16741278

IUPAC3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESC=C1CC2C(=O)N(Cc3ccccc3)C(C(=O)O)C1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H24N2O5/c1-12-10-14-17(23)21(11-13-8-6-5-7-9-13)16(18(24)25)15(12)22(14)19(26)27-20(2,3)4/h5-9,14-16H,1,10-11H2,2-4H3,(H,24,25)
InChIKeyNARKHNDIBYCUCI-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.42
Rot. Bonds3

About 3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 16741278) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID16741278
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESC=C1CC2C(=O)N(Cc3ccccc3)C(C(=O)O)C1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H24N2O5/c1-12-10-14-17(23)21(11-13-8-6-5-7-9-13)16(18(24)25)15(12)22(14)19(26)27-20(2,3)4/h5-9,14-16H,1,10-11H2,2-4H3,(H,24,25)
InChIKeyNARKHNDIBYCUCI-UHFFFAOYSA-N
XLogP2.42
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 11727822
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317
(1R,4R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid
CID 170907049
(1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565095
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate
CID 169449099
tert-butyl (2S)-2-[(4R)-3-benzyl-2,5-dioxo-1,3-oxazolidin-4-yl]piperidine-1-carboxylate
CID 10785614
tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate
CID 56505140
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate
CID 71742036

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of 3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 16741278) is 3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for 3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for 3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is C=C1CC2C(=O)N(Cc3ccccc3)C(C(=O)O)C1N2C(=O)OC(C)(C)C.
What is the InChIKey of 3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is NARKHNDIBYCUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-12-10-14-17(23)21(11-13-8-6-5-7-9-13)16(18(24)25)15(12)22(14)19(26)27-20(2,3)4/h5-9,14-16H,1,10-11H2,2-4H3,(H,24,25).
What are the key properties of 3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 16741278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).