methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate

C13H16N2O4 — CID 78918362

IUPACmethyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2c(C)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16N2O4/c1-9-4-3-5-11(15(17)18)12(9)14-7-6-10(8-14)13(16)19-2/h3-5,10H,6-8H2,1-2H3
InChIKeyCDNWFJFVZFYGBL-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.90
Rot. Bonds3

About methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate

methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate (PubChem CID 78918362) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
PubChem CID78918362
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2c(C)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16N2O4/c1-9-4-3-5-11(15(17)18)12(9)14-7-6-10(8-14)13(16)19-2/h3-5,10H,6-8H2,1-2H3
InChIKeyCDNWFJFVZFYGBL-UHFFFAOYSA-N
XLogP1.90
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.90
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 4-(2-methyl-6-nitrophenyl)morpholine-2-carboxylate
CID 78926201
methyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 67992187
methyl 1-(2-ethyl-6-methylphenyl)pyrrolidine-3-carboxylate
CID 117028348
methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
CID 112731130
methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate
CID 115554053
methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate
CID 133444494
(3R)-1-(2-methyl-6-nitrophenyl)piperidin-3-amine
CID 102986574
1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627908
methyl 2-[4-(2-methyl-6-nitrophenyl)morpholin-2-yl]acetate
CID 79764686
3-methyl-1-(2-methyl-6-nitrophenyl)piperidin-4-amine
CID 115553937
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589
2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
CID 115551122

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate (CID 78918362) is methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2c(C)cccc2[N+](=O)[O-])C1.
What is the InChIKey of methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate?
The InChIKey is CDNWFJFVZFYGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-4-3-5-11(15(17)18)12(9)14-7-6-10(8-14)13(16)19-2/h3-5,10H,6-8H2,1-2H3.
What are the key properties of methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate?
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 78918362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).