(1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide

C17H22N2O4 — CID 102246731

IUPAC(1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide
SMILESCCO[C@H]1C[C@]2(C)O[C@@]1(C(=O)NCc1ccccc1)C(=O)N2C
InChIInChI=1S/C17H22N2O4/c1-4-22-13-10-16(2)19(3)15(21)17(13,23-16)14(20)18-11-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3,(H,18,20)/t13-,16-,17-/m0/s1
InChIKeyULOONGKZVIVYSF-JQFCIGGWSA-N
MW318.37 g/mol
LogP1.06
Rot. Bonds5

About (1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide

(1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide (PubChem CID 102246731) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide.

Molecular Properties

Compound Name(1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide
PubChem CID102246731
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide
SMILESCCO[C@H]1C[C@]2(C)O[C@@]1(C(=O)NCc1ccccc1)C(=O)N2C
InChIInChI=1S/C17H22N2O4/c1-4-22-13-10-16(2)19(3)15(21)17(13,23-16)14(20)18-11-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3,(H,18,20)/t13-,16-,17-/m0/s1
InChIKeyULOONGKZVIVYSF-JQFCIGGWSA-N
XLogP1.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-hydroxy-2,2-dimethylcyclopropane-1-carboxamide
CID 132515764
[(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate
CID 10990925
ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate
CID 145402428
ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate
CID 54049560
N-benzyl-4,4-dimethyl-1,3-oxazolidine-3-carboxamide
CID 110749603
diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 134230399
cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402546
ethyl N-[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamate
CID 70469515
ethyl (6S)-6-(benzylcarbamoyl)-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745096
(1R,4S)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6562236
(1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50897670
(6S)-6-N-benzyl-2-N-[2-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743848

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide?
The IUPAC name of (1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide (CID 102246731) is (1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide.
What is the SMILES notation for (1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide?
The canonical SMILES for (1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide is CCO[C@H]1C[C@]2(C)O[C@@]1(C(=O)NCc1ccccc1)C(=O)N2C.
What is the InChIKey of (1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide?
The InChIKey is ULOONGKZVIVYSF-JQFCIGGWSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-22-13-10-16(2)19(3)15(21)17(13,23-16)14(20)18-11-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3,(H,18,20)/t13-,16-,17-/m0/s1.
What are the key properties of (1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide?
(1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide is sourced from PubChem (CID 102246731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).