ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate

C17H23ClN2O4 — CID 72911921

IUPACethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOCC1CCCN1C(=O)Nc1ccc(Cl)c(C(=O)OCC)c1
InChIInChI=1S/C17H23ClN2O4/c1-3-23-11-13-6-5-9-20(13)17(22)19-12-7-8-15(18)14(10-12)16(21)24-4-2/h7-8,10,13H,3-6,9,11H2,1-2H3,(H,19,22)
InChIKeyLUFBJUSEELCGKC-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.55
Rot. Bonds6

About ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate

ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 72911921) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID72911921
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Nameethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOCC1CCCN1C(=O)Nc1ccc(Cl)c(C(=O)OCC)c1
InChIInChI=1S/C17H23ClN2O4/c1-3-23-11-13-6-5-9-20(13)17(22)19-12-7-8-15(18)14(10-12)16(21)24-4-2/h7-8,10,13H,3-6,9,11H2,1-2H3,(H,19,22)
InChIKeyLUFBJUSEELCGKC-UHFFFAOYSA-N
XLogP3.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
2-chloro-5-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62123451
N-(3,4-dichlorophenyl)-2-(2-oxopropyl)piperidine-1-carboxamide
CID 79537750
ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate
CID 21270704
N-(3,4-dichlorophenyl)-2-(methylaminomethyl)piperidine-1-carboxamide
CID 63250141
ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate
CID 72880313
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104560
ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 133189497
ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 100665355
(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116955
4-[(2-ethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 61207094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate (CID 72911921) is ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate is CCOCC1CCCN1C(=O)Nc1ccc(Cl)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is LUFBJUSEELCGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-3-23-11-13-6-5-9-20(13)17(22)19-12-7-8-15(18)14(10-12)16(21)24-4-2/h7-8,10,13H,3-6,9,11H2,1-2H3,(H,19,22).
What are the key properties of ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate?
ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 354.83 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 72911921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).