methyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate

C15H15ClN2O4 — CID 71858940

IUPACmethyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)c2cc3cccc(Cl)c3o2)C1
InChIInChI=1S/C15H15ClN2O4/c1-21-15(20)18-6-5-10(8-18)17-14(19)12-7-9-3-2-4-11(16)13(9)22-12/h2-4,7,10H,5-6,8H2,1H3,(H,17,19)
InChIKeyHSOIIYYACXSUKF-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.66
Rot. Bonds2

About methyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate

methyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 71858940) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is methyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID71858940
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Namemethyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)c2cc3cccc(Cl)c3o2)C1
InChIInChI=1S/C15H15ClN2O4/c1-21-15(20)18-6-5-10(8-18)17-14(19)12-7-9-3-2-4-11(16)13(9)22-12/h2-4,7,10H,5-6,8H2,1H3,(H,17,19)
InChIKeyHSOIIYYACXSUKF-UHFFFAOYSA-N
XLogP2.66
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-[1-(3-hydroxy-2-methylbutanoyl)azetidin-3-yl]-1-benzofuran-2-carboxamide
CID 167925354
N-(1-acetylpiperidin-4-yl)-7-methyl-1-benzofuran-2-carboxamide
CID 49016386
7-chloro-N-methyl-1-benzofuran-2-carboxamide
CID 84586183
methyl 4-[(2-chlorobenzoyl)amino]piperidine-1-carboxylate
CID 47392418
7-methoxy-N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]-1-benzofuran-2-carboxamide
CID 99715119
ethyl 4-(1-benzofuran-2-carbonylamino)piperidine-1-carboxylate
CID 31843225
7-methoxy-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 78867681
7-chloro-N-(3-hydroxybutyl)-1-benzofuran-2-carboxamide
CID 111970426
methyl 4-[(3-hydroxynaphthalene-2-carbonyl)amino]piperidine-1-carboxylate
CID 86841438
methyl 4-[(2,5-dichlorobenzoyl)amino]piperidine-1-carboxylate
CID 108561576
methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate
CID 96580468
N-(1-benzylpiperidin-4-yl)-7-bromo-1-benzofuran-2-carboxamide
CID 55688262

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate (CID 71858940) is methyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate is COC(=O)N1CCC(NC(=O)c2cc3cccc(Cl)c3o2)C1.
What is the InChIKey of methyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is HSOIIYYACXSUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-21-15(20)18-6-5-10(8-18)17-14(19)12-7-9-3-2-4-11(16)13(9)22-12/h2-4,7,10H,5-6,8H2,1H3,(H,17,19).
What are the key properties of methyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate?
methyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 322.75 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-chloro-1-benzofuran-2-carbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71858940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).