methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate

C14H16N2O5 — CID 43409915

IUPACmethyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-9-5-3-6-10(12(9)16(19)20)13(17)15-8-4-7-11(15)14(18)21-2/h3,5-6,11H,4,7-8H2,1-2H3
InChIKeyQXSZTXPEELTCML-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.68
Rot. Bonds3

About methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate

methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 43409915) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
PubChem CID43409915
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-9-5-3-6-10(12(9)16(19)20)13(17)15-8-4-7-11(15)14(18)21-2/h3,5-6,11H,4,7-8H2,1-2H3
InChIKeyQXSZTXPEELTCML-UHFFFAOYSA-N
XLogP1.68
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.68
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

methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338
ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 102353546
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 43410027
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 161119246
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 126624209
methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate
CID 68686344
[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate
CID 63107678

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate (CID 43409915) is methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is QXSZTXPEELTCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9-5-3-6-10(12(9)16(19)20)13(17)15-8-4-7-11(15)14(18)21-2/h3,5-6,11H,4,7-8H2,1-2H3.
What are the key properties of methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate?
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 43409915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).