methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate

C14H17BrN2O4 — CID 115971697

IUPACmethyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1CC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O4/c1-21-14(20)12-6-11(18)7-17(12)8-13(19)16-10-4-2-3-9(15)5-10/h2-5,11-12,18H,6-8H2,1H3,(H,16,19)
InChIKeyWUPDHVAMXQZLBO-UHFFFAOYSA-N
MW357.20 g/mol
LogP1.00
Rot. Bonds4

About methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 115971697) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID115971697
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Namemethyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1CC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O4/c1-21-14(20)12-6-11(18)7-17(12)8-13(19)16-10-4-2-3-9(15)5-10/h2-5,11-12,18H,6-8H2,1H3,(H,16,19)
InChIKeyWUPDHVAMXQZLBO-UHFFFAOYSA-N
XLogP1.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351769
methyl 4-hydroxy-1-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 72693049
2-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-N-(3-bromophenyl)acetamide
CID 115486110
methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 166429544
2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 66052808
N-(3-bromophenyl)-2-[(4-hydroxycyclohexyl)methylamino]acetamide
CID 106133334
methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 97159065
N-(3-bromophenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 2681799
methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693845
methyl 2-[2-(3-iodoanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 47006291
methyl (2S,4S)-1-(2-chloroprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylate
CID 71850543
methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 91662422

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate (CID 115971697) is methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1CC(=O)Nc1cccc(Br)c1.
What is the InChIKey of methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is WUPDHVAMXQZLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-21-14(20)12-6-11(18)7-17(12)8-13(19)16-10-4-2-3-9(15)5-10/h2-5,11-12,18H,6-8H2,1H3,(H,16,19).
What are the key properties of methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 357.20 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 115971697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).