methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate

C21H26N2O3 — CID 101399760

IUPACmethyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1CN(c2ccc(C)cc2)C(=O)[C@H]1C1C=CC=C1
InChIInChI=1S/C21H26N2O3/c1-14(2)18(21(25)26-4)23-13-22(17-11-9-15(3)10-12-17)20(24)19(23)16-7-5-6-8-16/h5-12,14,16,18-19H,13H2,1-4H3/t18-,19+/m0/s1
InChIKeyUEUIRUJTIZSXNV-RBUKOAKNSA-N
MW354.45 g/mol
LogP2.91
Rot. Bonds5

About methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate

methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate (PubChem CID 101399760) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate
PubChem CID101399760
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1CN(c2ccc(C)cc2)C(=O)[C@H]1C1C=CC=C1
InChIInChI=1S/C21H26N2O3/c1-14(2)18(21(25)26-4)23-13-22(17-11-9-15(3)10-12-17)20(24)19(23)16-7-5-6-8-16/h5-12,14,16,18-19H,13H2,1-4H3/t18-,19+/m0/s1
InChIKeyUEUIRUJTIZSXNV-RBUKOAKNSA-N
XLogP2.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 6544778
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
N-(2-hydroxypropyl)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 110902995
methyl (3S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylpentanoate
CID 100939490
methyl N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 16919084
(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride
CID 119802744
methyl 1-(4-methylphenyl)-2H-pyridine-2-carboxylate
CID 141383635
methyl 1-(1-methoxy-3-methyl-1-oxobutan-2-yl)azetidine-2-carboxylate
CID 112581325
2-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 115039420
(1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124717259
methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoate
CID 60975925
2-amino-2-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 120668837

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate (CID 101399760) is methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1CN(c2ccc(C)cc2)C(=O)[C@H]1C1C=CC=C1.
What is the InChIKey of methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate?
The InChIKey is UEUIRUJTIZSXNV-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(2)18(21(25)26-4)23-13-22(17-11-9-15(3)10-12-17)20(24)19(23)16-7-5-6-8-16/h5-12,14,16,18-19H,13H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate?
methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate has a molecular weight of 354.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate is sourced from PubChem (CID 101399760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).