methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate

C19H23NO3 — CID 906543

IUPACmethyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
SMILESC=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccccc1C(=O)OC)C2
InChIInChI=1S/C19H23NO3/c1-12-18(2,3)13-9-10-19(12,11-13)17(22)20-15-8-6-5-7-14(15)16(21)23-4/h5-8,13H,1,9-11H2,2-4H3,(H,20,22)/t13-,19-/m1/s1
InChIKeyUWIRPRUODJWTAK-BFUOFWGJSA-N
MW313.40 g/mol
LogP3.79
Rot. Bonds3

About methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate

methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate (PubChem CID 906543) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
PubChem CID906543
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
SMILESC=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccccc1C(=O)OC)C2
InChIInChI=1S/C19H23NO3/c1-12-18(2,3)13-9-10-19(12,11-13)17(22)20-15-8-6-5-7-14(15)16(21)23-4/h5-8,13H,1,9-11H2,2-4H3,(H,20,22)/t13-,19-/m1/s1
InChIKeyUWIRPRUODJWTAK-BFUOFWGJSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50903596
N'-(2-methoxybenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728572
(1R,4R)-N'-(2-fluorobenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
CID 7364811
(1R,4R)-N-(2-methoxy-5-methylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 7366719
(1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 7366961
(1R,4S)-N-(2-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98137952
methyl 2-[(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carbonyl)amino]benzoate
CID 19245362
(4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
CID 50937914
3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 2972478
(1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50897880
(1R,4S)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98145990
methyl 2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]benzoate
CID 110424094

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate (CID 906543) is methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate is C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccccc1C(=O)OC)C2.
What is the InChIKey of methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
The InChIKey is UWIRPRUODJWTAK-BFUOFWGJSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12-18(2,3)13-9-10-19(12,11-13)17(22)20-15-8-6-5-7-14(15)16(21)23-4/h5-8,13H,1,9-11H2,2-4H3,(H,20,22)/t13-,19-/m1/s1.
What are the key properties of methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate has a molecular weight of 313.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate is sourced from PubChem (CID 906543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).