(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C14H17BrN2O6 — CID 154959040

IUPAC(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2C(=O)C=C(Br)C2=O)C[C@H]1C(=O)O
InChIInChI=1S/C14H17BrN2O6/c1-14(2,3)23-13(22)16-6-7(4-9(16)12(20)21)17-10(18)5-8(15)11(17)19/h5,7,9H,4,6H2,1-3H3,(H,20,21)/t7-,9-/m0/s1
InChIKeyLKVTWKAPFSOZOY-CBAPKCEASA-N
MW389.20 g/mol
LogP1.10
Rot. Bonds2

About (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 154959040) has the molecular formula C14H17BrN2O6 and a molecular weight of 389.20 g/mol. Its IUPAC name is (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID154959040
Molecular FormulaC14H17BrN2O6
Molecular Weight389.20 g/mol
Exact Mass388.03
IUPAC Name(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2C(=O)C=C(Br)C2=O)C[C@H]1C(=O)O
InChIInChI=1S/C14H17BrN2O6/c1-14(2,3)23-13(22)16-6-7(4-9(16)12(20)21)17-10(18)5-8(15)11(17)19/h5,7,9H,4,6H2,1-3H3,(H,20,21)/t7-,9-/m0/s1
InChIKeyLKVTWKAPFSOZOY-CBAPKCEASA-N
XLogP1.10
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid
CID 154958391
(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid
CID 154959044
(2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid
CID 163593799
(2S,4S)-4-[[(E)-3-bromo-3-carboxyprop-2-enoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 164125675
(2S,4S)-1-(tert-butoxycarbonyl)-4-(6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)pyrrolidine-2-carboxylic acid
CID 165366602

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 154959040) is (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](N2C(=O)C=C(Br)C2=O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LKVTWKAPFSOZOY-CBAPKCEASA-N. The full InChI is InChI=1S/C14H17BrN2O6/c1-14(2,3)23-13(22)16-6-7(4-9(16)12(20)21)17-10(18)5-8(15)11(17)19/h5,7,9H,4,6H2,1-3H3,(H,20,21)/t7-,9-/m0/s1.
What are the key properties of (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 389.20 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154959040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).