ethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate

C16H20N2O5 — CID 125143991

IUPACethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H]2CCCCC(=O)N2)ccc1O
InChIInChI=1S/C16H20N2O5/c1-2-23-16(22)11-9-10(7-8-13(11)19)17-15(21)12-5-3-4-6-14(20)18-12/h7-9,12,19H,2-6H2,1H3,(H,17,21)(H,18,20)/t12-/m1/s1
InChIKeyCNBCSLGHBCXBCK-GFCCVEGCSA-N
MW320.35 g/mol
LogP1.57
Rot. Bonds4

About ethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate

ethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate (PubChem CID 125143991) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate
PubChem CID125143991
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H]2CCCCC(=O)N2)ccc1O
InChIInChI=1S/C16H20N2O5/c1-2-23-16(22)11-9-10(7-8-13(11)19)17-15(21)12-5-3-4-6-14(20)18-12/h7-9,12,19H,2-6H2,1H3,(H,17,21)(H,18,20)/t12-/m1/s1
InChIKeyCNBCSLGHBCXBCK-GFCCVEGCSA-N
XLogP1.57
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110462157
(2S)-N-(4-acetyl-3-methylphenyl)-6-oxopiperidine-2-carboxamide
CID 125136193
ethyl 5-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-4-carboxylate
CID 110471741
N-(3-chloro-4-hydroxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 64787520
ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate
CID 122149816
N-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110792509
ethyl 4-(azepane-2-carbonylamino)benzoate
CID 64564434
(2R)-N-(3-methyl-4-pyridin-4-ylphenyl)-6-oxopiperidine-2-carboxamide
CID 146125547
ethyl 2-hydroxy-5-[[2-[(3R)-5-oxooxolan-3-yl]acetyl]amino]benzoate
CID 125144290
(2S)-N-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119420078
(2R)-N-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-7-oxoazepane-2-carboxamide
CID 125145251
(2R)-5-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide
CID 99637421

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate (CID 125143991) is ethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)[C@H]2CCCCC(=O)N2)ccc1O.
What is the InChIKey of ethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate?
The InChIKey is CNBCSLGHBCXBCK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-23-16(22)11-9-10(7-8-13(11)19)17-15(21)12-5-3-4-6-14(20)18-12/h7-9,12,19H,2-6H2,1H3,(H,17,21)(H,18,20)/t12-/m1/s1.
What are the key properties of ethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate?
ethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate has a molecular weight of 320.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-5-[[(2R)-7-oxoazepane-2-carbonyl]amino]benzoate is sourced from PubChem (CID 125143991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).