(3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione

C17H21N3O4 — CID 99129778

IUPAC(3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N[C@H]3CCCCC(=O)N3)C2=O)cc1
InChIInChI=1S/C17H21N3O4/c1-24-12-8-6-11(7-9-12)20-16(22)10-13(17(20)23)18-14-4-2-3-5-15(21)19-14/h6-9,13-14,18H,2-5,10H2,1H3,(H,19,21)/t13-,14+/m0/s1
InChIKeyVECQTKGCLGWAIX-UONOGXRCSA-N
MW331.37 g/mol
LogP0.93
Rot. Bonds4

About (3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione

(3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione (PubChem CID 99129778) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione
PubChem CID99129778
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N[C@H]3CCCCC(=O)N3)C2=O)cc1
InChIInChI=1S/C17H21N3O4/c1-24-12-8-6-11(7-9-12)20-16(22)10-13(17(20)23)18-14-4-2-3-5-15(21)19-14/h6-9,13-14,18H,2-5,10H2,1H3,(H,19,21)/t13-,14+/m0/s1
InChIKeyVECQTKGCLGWAIX-UONOGXRCSA-N
XLogP0.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(cyclopropylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 822055
(3R)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 11902520
(3R)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 96838015
(3S)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 97290160
1-(4-methoxyphenyl)-3-(2-piperidin-1-ylethylamino)pyrrolidine-2,5-dione
CID 3148436
1-(4-iodophenyl)-3-(4-methoxyanilino)pyrrolidine-2,5-dione
CID 2877177
(3S)-3-(4-bromoanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860132
1-(4-methoxyphenyl)-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]pyrrolidine-2,5-dione
CID 3799496
(3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-2,5-dione
CID 683439
cyclopentyl-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4744551
(3S)-3-(2-methoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860123
(3R)-3-(3-methoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 27523345

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione (CID 99129778) is (3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](N[C@H]3CCCCC(=O)N3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione?
The InChIKey is VECQTKGCLGWAIX-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-24-12-8-6-11(7-9-12)20-16(22)10-13(17(20)23)18-14-4-2-3-5-15(21)19-14/h6-9,13-14,18H,2-5,10H2,1H3,(H,19,21)/t13-,14+/m0/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione?
(3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione has a molecular weight of 331.37 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)-3-[[(2R)-7-oxoazepan-2-yl]amino]pyrrolidine-2,5-dione is sourced from PubChem (CID 99129778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).