ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate

C20H27N3O4 — CID 119806763

IUPACethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2N)cc1
InChIInChI=1S/C20H27N3O4/c1-3-27-20(26)11(2)22-18(24)12-6-8-15(9-7-12)23-19(25)16-13-4-5-14(10-13)17(16)21/h6-9,11,13-14,16-17H,3-5,10,21H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyJIENXXGPRQBIOV-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.68
Rot. Bonds6

About ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate

ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate (PubChem CID 119806763) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate
PubChem CID119806763
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2N)cc1
InChIInChI=1S/C20H27N3O4/c1-3-27-20(26)11(2)22-18(24)12-6-8-15(9-7-12)23-19(25)16-13-4-5-14(10-13)17(16)21/h6-9,11,13-14,16-17H,3-5,10,21H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyJIENXXGPRQBIOV-UHFFFAOYSA-N
XLogP1.68
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate with MolForge

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Related Compounds

3-amino-N-[4-(ethylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119714116
3-amino-N-[4-(phenylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119756435
3-amino-N-[4-methyl-3-(propan-2-ylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119780316
ethyl 2-[[4-(piperidine-2-carbonylamino)benzoyl]amino]propanoate;hydrochloride
CID 119336769
3-amino-N-[4-(prop-2-enylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119740941
3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119827836
3-amino-N-[4-(dimethylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119684897
3-amino-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119726164
3-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119719010
ethyl 2-[[4-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]benzoyl]amino]propanoate
CID 120935486
methyl 3-[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]propanoate
CID 119775677
3-amino-N-[4-(1-phenylethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119743286

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate?
The IUPAC name of ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate (CID 119806763) is ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate is CCOC(=O)C(C)NC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2N)cc1.
What is the InChIKey of ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate?
The InChIKey is JIENXXGPRQBIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-3-27-20(26)11(2)22-18(24)12-6-8-15(9-7-12)23-19(25)16-13-4-5-14(10-13)17(16)21/h6-9,11,13-14,16-17H,3-5,10,21H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate?
ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate has a molecular weight of 373.45 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]benzoyl]amino]propanoate is sourced from PubChem (CID 119806763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).