(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C20H18ClNO4 — CID 7533799

IUPAC(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18ClNO4/c1-12(2)17(20(25)26-11-13-7-9-14(21)10-8-13)22-18(23)15-5-3-4-6-16(15)19(22)24/h3-10,12,17H,11H2,1-2H3/t17-/m0/s1
InChIKeyDQKBQBYLXQFRIF-KRWDZBQOSA-N
MW371.82 g/mol
LogP3.70
Rot. Bonds5

About (4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 7533799) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID7533799
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18ClNO4/c1-12(2)17(20(25)26-11-13-7-9-14(21)10-8-13)22-18(23)15-5-3-4-6-16(15)19(22)24/h3-10,12,17H,11H2,1-2H3/t17-/m0/s1
InChIKeyDQKBQBYLXQFRIF-KRWDZBQOSA-N
XLogP3.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
(2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533806
(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748100
1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534022
(4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926839
(4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19172732
2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748067
(4-fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3559613
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748000
benzyl (2S)-2-(2,6-dioxopiperidin-1-yl)-3-methylbutanoate
CID 68766803
2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748040

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of (4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 7533799) is (4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for (4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for (4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)[C@@H](C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is DQKBQBYLXQFRIF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-12(2)17(20(25)26-11-13-7-9-14(21)10-8-13)22-18(23)15-5-3-4-6-16(15)19(22)24/h3-10,12,17H,11H2,1-2H3/t17-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 371.82 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 7533799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).