methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate

C20H21N3O4 — CID 102036298

IUPACmethyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C20H21N3O4/c1-27-20(26)14-8-3-5-10-16(14)22-18(24)13-7-2-4-9-15(13)23-19(25)17-11-6-12-21-17/h2-5,7-10,17,21H,6,11-12H2,1H3,(H,22,24)(H,23,25)/t17-/m0/s1
InChIKeyQJDOHYKKPBBIIV-KRWDZBQOSA-N
MW367.41 g/mol
LogP2.42
Rot. Bonds5

About methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate

methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate (PubChem CID 102036298) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate
PubChem CID102036298
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namemethyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C20H21N3O4/c1-27-20(26)14-8-3-5-10-16(14)22-18(24)13-7-2-4-9-15(13)23-19(25)17-11-6-12-21-17/h2-5,7-10,17,21H,6,11-12H2,1H3,(H,22,24)(H,23,25)/t17-/m0/s1
InChIKeyQJDOHYKKPBBIIV-KRWDZBQOSA-N
XLogP2.42
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Ethyl N-ethylanthranilate
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Methyl 2-{[(1-cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino}benzoate
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Methyl 2-benzamidobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate (CID 102036298) is methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1.
What is the InChIKey of methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate?
The InChIKey is QJDOHYKKPBBIIV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-27-20(26)14-8-3-5-10-16(14)22-18(24)13-7-2-4-9-15(13)23-19(25)17-11-6-12-21-17/h2-5,7-10,17,21H,6,11-12H2,1H3,(H,22,24)(H,23,25)/t17-/m0/s1.
What are the key properties of methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate?
methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate has a molecular weight of 367.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate is sourced from PubChem (CID 102036298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).