(1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide

C14H21NO3 — CID 2143576

IUPAC(1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide
SMILESCC(C)NC(=O)[C@]12CC[C@](C)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C14H21NO3/c1-8(2)15-11(18)14-7-6-13(5,12(14,3)4)9(16)10(14)17/h8H,6-7H2,1-5H3,(H,15,18)/t13-,14+/m1/s1
InChIKeyMCGDJKZINWNAEE-KGLIPLIRSA-N
MW251.33 g/mol
LogP1.48
Rot. Bonds2

About (1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide

(1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2143576) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2143576
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide
SMILESCC(C)NC(=O)[C@]12CC[C@](C)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C14H21NO3/c1-8(2)15-11(18)14-7-6-13(5,12(14,3)4)9(16)10(14)17/h8H,6-7H2,1-5H3,(H,15,18)/t13-,14+/m1/s1
InChIKeyMCGDJKZINWNAEE-KGLIPLIRSA-N
XLogP1.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(1R,4R)-N,4,7,7-tetramethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 51861364
(1R,4R)-N,N,4,7,7-pentamethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 51861366
(1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 98142894
(1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 50904550
(1R,4S)-N-(2,4-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 98206889
N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858625
(1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 98085887
(1S,4R)-N-(2,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 50904114
N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 4628369
methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50938495
4,7,7-trimethyl-2,3-dioxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 5296584
(1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 95370832

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide (CID 2143576) is (1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide is CC(C)NC(=O)[C@]12CC[C@](C)(C(=O)C1=O)C2(C)C.
What is the InChIKey of (1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is MCGDJKZINWNAEE-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8(2)15-11(18)14-7-6-13(5,12(14,3)4)9(16)10(14)17/h8H,6-7H2,1-5H3,(H,15,18)/t13-,14+/m1/s1.
What are the key properties of (1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide?
(1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2143576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).