ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate

C17H21NO3 — CID 6952567

IUPACethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C17H21NO3/c1-2-21-17(20)13-5-3-4-6-15(13)18-16(19)14-10-11-7-8-12(14)9-11/h3-6,11-12,14H,2,7-10H2,1H3,(H,18,19)/t11-,12-,14+/m1/s1
InChIKeyWTNJNMHBFKTCIN-BZPMIXESSA-N
MW287.36 g/mol
LogP3.24
Rot. Bonds4

About ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate

ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate (PubChem CID 6952567) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
PubChem CID6952567
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C17H21NO3/c1-2-21-17(20)13-5-3-4-6-15(13)18-16(19)14-10-11-7-8-12(14)9-11/h3-6,11-12,14H,2,7-10H2,1H3,(H,18,19)/t11-,12-,14+/m1/s1
InChIKeyWTNJNMHBFKTCIN-BZPMIXESSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(2-carbamoylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 2853331
ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate
CID 63423536
(1S,2R,4S)-N-(2-ethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7448839
(1R,2R,4S)-N-(2-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878067
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
ethyl 2-[[2-(propylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109130606
ethyl 2-[[2-[(2,3-dimethylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109141974
ethyl 2-[[2-(butan-2-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109131782
ethyl 2-[[2-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109144216
ethyl 2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoate
CID 63714826
N-(3-hydroxy-2-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64793995
ethyl 2-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143813

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate (CID 6952567) is ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The InChIKey is WTNJNMHBFKTCIN-BZPMIXESSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-21-17(20)13-5-3-4-6-15(13)18-16(19)14-10-11-7-8-12(14)9-11/h3-6,11-12,14H,2,7-10H2,1H3,(H,18,19)/t11-,12-,14+/m1/s1.
What are the key properties of ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate has a molecular weight of 287.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate is sourced from PubChem (CID 6952567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).