(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate

C20H20N2O6 — CID 7837320

IUPAC(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIInChI=1S/C20H20N2O6/c1-27-19(23)15-6-4-14(5-7-15)13-28-20(24)17-12-16(22(25)26)8-9-18(17)21-10-2-3-11-21/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyPLYUHLXJMGREKL-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.34
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate

(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 7837320) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID7837320
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIInChI=1S/C20H20N2O6/c1-27-19(23)15-6-4-14(5-7-15)13-28-20(24)17-12-16(22(25)26)8-9-18(17)21-10-2-3-11-21/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyPLYUHLXJMGREKL-UHFFFAOYSA-N
XLogP3.34
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 24518454
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843927
[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844094
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777410

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 7837320) is (4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is PLYUHLXJMGREKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-27-19(23)15-6-4-14(5-7-15)13-28-20(24)17-12-16(22(25)26)8-9-18(17)21-10-2-3-11-21/h4-9,12H,2-3,10-11,13H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate?
(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 384.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7837320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).