[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate

C20H20N2O5 — CID 32970671

IUPAC[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O5/c1-14-17(5-4-6-18(14)22(25)26)20(24)27-13-15-7-9-16(10-8-15)19(23)21-11-2-3-12-21/h4-10H,2-3,11-13H2,1H3
InChIKeyJVPHUGQYCAEOOD-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.50
Rot. Bonds5

About [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate (PubChem CID 32970671) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate
PubChem CID32970671
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O5/c1-14-17(5-4-6-18(14)22(25)26)20(24)27-13-15-7-9-16(10-8-15)19(23)21-11-2-3-12-21/h4-10H,2-3,11-13H2,1H3
InChIKeyJVPHUGQYCAEOOD-UHFFFAOYSA-N
XLogP3.50
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7795079
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 29459287
(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 8710084
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2381992
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate
CID 140966954
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564378
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309508
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-methylpyrazine-2-carboxylate
CID 32970535
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate?
The IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate (CID 32970671) is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate?
The InChIKey is JVPHUGQYCAEOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-14-17(5-4-6-18(14)22(25)26)20(24)27-13-15-7-9-16(10-8-15)19(23)21-11-2-3-12-21/h4-10H,2-3,11-13H2,1H3.
What are the key properties of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate?
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate has a molecular weight of 368.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 32970671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).