methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate

C18H22ClN3O4 — CID 97433884

IUPACmethyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)N2CCC[C@@H](N3CCCC3=O)C2)ccc1Cl
InChIInChI=1S/C18H22ClN3O4/c1-26-17(24)14-10-12(6-7-15(14)19)20-18(25)21-8-2-4-13(11-21)22-9-3-5-16(22)23/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,20,25)/t13-/m1/s1
InChIKeyFUNFPDGYIAMNNC-CYBMUJFWSA-N
MW379.84 g/mol
LogP2.75
Rot. Bonds3

About methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate

methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate (PubChem CID 97433884) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate
PubChem CID97433884
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Namemethyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)N2CCC[C@@H](N3CCCC3=O)C2)ccc1Cl
InChIInChI=1S/C18H22ClN3O4/c1-26-17(24)14-10-12(6-7-15(14)19)20-18(25)21-8-2-4-13(11-21)22-9-3-5-16(22)23/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,20,25)/t13-/m1/s1
InChIKeyFUNFPDGYIAMNNC-CYBMUJFWSA-N
XLogP2.75
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

(3R)-N-(4-ethoxy-3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carboxamide
CID 95622514
(3R)-N-(6-ethylsulfanyl-3-pyridinyl)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carboxamide
CID 95622518
N-(6-ethylsulfanyl-3-pyridinyl)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carboxamide
CID 56787895
methyl 2-chloro-4-[[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 97274178
methyl 2-chloro-5-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95923491
methyl 2-chloro-5-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]benzoate
CID 30797828
methyl 5-[(1-acetylpiperidine-4-carbonyl)amino]-2-chlorobenzoate
CID 34160565
(10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide
CID 131993361
(3R)-N-(3,4-dichlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 40973267
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
methyl 2-chloro-4-[[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]benzoate
CID 118786767
N-(3-methoxyphenyl)-2-[(3R)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
CID 95560043

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate (CID 97433884) is methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate is COC(=O)c1cc(NC(=O)N2CCC[C@@H](N3CCCC3=O)C2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate?
The InChIKey is FUNFPDGYIAMNNC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-26-17(24)14-10-12(6-7-15(14)19)20-18(25)21-8-2-4-13(11-21)22-9-3-5-16(22)23/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,20,25)/t13-/m1/s1.
What are the key properties of methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate?
methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate has a molecular weight of 379.84 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 97433884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).