methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

C16H18N2O4 — CID 96838018

IUPACmethyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H](NCC3CC3)C2=O)cc1
InChIInChI=1S/C16H18N2O4/c1-22-16(21)11-4-6-12(7-5-11)18-14(19)8-13(15(18)20)17-9-10-2-3-10/h4-7,10,13,17H,2-3,8-9H2,1H3/t13-/m1/s1
InChIKeyHQTJJRSMGOUDGA-CYBMUJFWSA-N
MW302.33 g/mol
LogP1.10
Rot. Bonds5

About methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 96838018) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID96838018
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H](NCC3CC3)C2=O)cc1
InChIInChI=1S/C16H18N2O4/c1-22-16(21)11-4-6-12(7-5-11)18-14(19)8-13(15(18)20)17-9-10-2-3-10/h4-7,10,13,17H,2-3,8-9H2,1H3/t13-/m1/s1
InChIKeyHQTJJRSMGOUDGA-CYBMUJFWSA-N
XLogP1.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 699190
(3R)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 96838015
(3S)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 97290160
methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4685424
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003
methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109153
methyl 4-[3-[(3,4-dimethoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2936356
methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27762789
methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7348219
[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 6923125
methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 710148
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 96838018) is methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C[C@@H](NCC3CC3)C2=O)cc1.
What is the InChIKey of methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is HQTJJRSMGOUDGA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-22-16(21)11-4-6-12(7-5-11)18-14(19)8-13(15(18)20)17-9-10-2-3-10/h4-7,10,13,17H,2-3,8-9H2,1H3/t13-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 302.33 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 96838018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).