(1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C18H23NO3 — CID 830303

IUPAC(1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCCN(C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-5-19(13-9-7-6-8-10-13)14(20)18-12-11-17(4,15(21)22-18)16(18,2)3/h6-10H,5,11-12H2,1-4H3/t17-,18+/m0/s1
InChIKeyTTYWVWGFQQCIML-ZWKOTPCHSA-N
MW301.39 g/mol
LogP3.16
Rot. Bonds3

About (1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 830303) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID830303
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCCN(C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-5-19(13-9-7-6-8-10-13)14(20)18-12-11-17(4,15(21)22-18)16(18,2)3/h6-10H,5,11-12H2,1-4H3/t17-,18+/m0/s1
InChIKeyTTYWVWGFQQCIML-ZWKOTPCHSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 4861560
(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817
(1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 12991813
4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2941015
N-ethyl-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
CID 4713599
(1R,4S)-4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 829675
N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 2981414
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
N-ethyl-N,1-diphenylcyclobutane-1-carboxamide
CID 69093061
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 3787128
(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544486

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 830303) is (1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CCN(C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)c1ccccc1.
What is the InChIKey of (1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is TTYWVWGFQQCIML-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H23NO3/c1-5-19(13-9-7-6-8-10-13)14(20)18-12-11-17(4,15(21)22-18)16(18,2)3/h6-10H,5,11-12H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of (1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 830303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).