ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate

C18H26N2O5 — CID 154016054

IUPACethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(c2ccccc2OC)C([N+](=O)[O-])C1C(C)(C)C
InChIInChI=1S/C18H26N2O5/c1-6-25-17(21)15-13(18(2,3)4)16(20(22)23)14(19-15)11-9-7-8-10-12(11)24-5/h7-10,13-16,19H,6H2,1-5H3
InChIKeyRHERXDJFIJUBIU-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.58
Rot. Bonds5

About ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate

ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate (PubChem CID 154016054) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate
PubChem CID154016054
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nameethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(c2ccccc2OC)C([N+](=O)[O-])C1C(C)(C)C
InChIInChI=1S/C18H26N2O5/c1-6-25-17(21)15-13(18(2,3)4)16(20(22)23)14(19-15)11-9-7-8-10-12(11)24-5/h7-10,13-16,19H,6H2,1-5H3
InChIKeyRHERXDJFIJUBIU-UHFFFAOYSA-N
XLogP2.58
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate (CID 154016054) is ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate is CCOC(=O)C1NC(c2ccccc2OC)C([N+](=O)[O-])C1C(C)(C)C.
What is the InChIKey of ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate?
The InChIKey is RHERXDJFIJUBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-6-25-17(21)15-13(18(2,3)4)16(20(22)23)14(19-15)11-9-7-8-10-12(11)24-5/h7-10,13-16,19H,6H2,1-5H3.
What are the key properties of ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate?
ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate is sourced from PubChem (CID 154016054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).