N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide

C13H14Cl2N2O3 — CID 111798594

IUPACN-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(CO)C1
InChIInChI=1S/C13H14Cl2N2O3/c14-10-2-1-9(5-11(10)15)16-12(19)13(20)17-4-3-8(6-17)7-18/h1-2,5,8,18H,3-4,6-7H2,(H,16,19)
InChIKeyYBGAHRLNPMKYFE-UHFFFAOYSA-N
MW317.17 g/mol
LogP1.77
Rot. Bonds2

About N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide

N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide (PubChem CID 111798594) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
PubChem CID111798594
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC NameN-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(CO)C1
InChIInChI=1S/C13H14Cl2N2O3/c14-10-2-1-9(5-11(10)15)16-12(19)13(20)17-4-3-8(6-17)7-18/h1-2,5,8,18H,3-4,6-7H2,(H,16,19)
InChIKeyYBGAHRLNPMKYFE-UHFFFAOYSA-N
XLogP1.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetamide
CID 110901727
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-(4-phenylphenyl)acetamide
CID 111798598
N-(3-chloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111442952
N-(5-chloro-2-methylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 111798621
N-(3-chloro-4-methylphenyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoacetamide
CID 111567113
N-(3-fluoro-4-methylphenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetamide
CID 111797779
N-[4-chloro-3-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75451518
2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid
CID 143208421
N-(4-bromophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetamide
CID 47345433
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 111798574
N-(4-ethylphenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetamide
CID 111797796
N-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxamide
CID 62356957

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide (CID 111798594) is N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide is O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(CO)C1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide?
The InChIKey is YBGAHRLNPMKYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-10-2-1-9(5-11(10)15)16-12(19)13(20)17-4-3-8(6-17)7-18/h1-2,5,8,18H,3-4,6-7H2,(H,16,19).
What are the key properties of N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide?
N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide has a molecular weight of 317.17 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 111798594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).