N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide

C14H17BrN2O3 — CID 124568699

IUPACN-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESCc1ccc(Br)cc1NC(=O)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C14H17BrN2O3/c1-9-4-5-10(15)7-12(9)16-13(19)14(20)17-6-2-3-11(17)8-18/h4-5,7,11,18H,2-3,6,8H2,1H3,(H,16,19)/t11-/m0/s1
InChIKeyMFXGZOKCKXSPNP-NSHDSACASA-N
MW341.21 g/mol
LogP1.68
Rot. Bonds2

About N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide

N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide (PubChem CID 124568699) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
PubChem CID124568699
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESCc1ccc(Br)cc1NC(=O)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C14H17BrN2O3/c1-9-4-5-10(15)7-12(9)16-13(19)14(20)17-6-2-3-11(17)8-18/h4-5,7,11,18H,2-3,6,8H2,1H3,(H,16,19)/t11-/m0/s1
InChIKeyMFXGZOKCKXSPNP-NSHDSACASA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.68
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-(2,5-dimethylphenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetamide
CID 108531033
(2R)-N-(5-bromo-2-methylphenyl)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxamide
CID 97070958
N-(5-chloro-2-methylphenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetamide
CID 108511874
2-(2-ethylpiperidin-1-yl)-N-(2-methylphenyl)-2-oxoacetamide
CID 47336165
(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104916302
N-(2,5-dimethylphenyl)-2-(2-methylpiperidin-1-yl)-2-oxoacetamide
CID 47336445
N-(5-bromo-2-fluorophenyl)-2-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-oxoacetamide
CID 97257612
(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955443
(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
2-[(4aR,8aR)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 129380570
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 43806024
(5-bromo-2-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 65309657

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide (CID 124568699) is N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide is Cc1ccc(Br)cc1NC(=O)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide?
The InChIKey is MFXGZOKCKXSPNP-NSHDSACASA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9-4-5-10(15)7-12(9)16-13(19)14(20)17-6-2-3-11(17)8-18/h4-5,7,11,18H,2-3,6,8H2,1H3,(H,16,19)/t11-/m0/s1.
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide?
N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide has a molecular weight of 341.21 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 124568699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).