2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride

C23H28ClN3O5 — CID 15945740

IUPAC2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride
SMILESCc1cc(C)c(NC(=O)C2CCCN2CCOC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1.Cl
InChIInChI=1S/C23H27N3O5.ClH/c1-15-12-16(2)21(17(3)13-15)24-22(27)20-8-5-9-25(20)10-11-31-23(28)18-6-4-7-19(14-18)26(29)30;/h4,6-7,12-14,20H,5,8-11H2,1-3H3,(H,24,27);1H
InChIKeyFHVGRUGHZQLZTK-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.20
Rot. Bonds7

About 2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride

2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride (PubChem CID 15945740) has the molecular formula C23H28ClN3O5 and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride.

Molecular Properties

Compound Name2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride
PubChem CID15945740
Molecular FormulaC23H28ClN3O5
Molecular Weight461.95 g/mol
Exact Mass461.17
IUPAC Name2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride
SMILESCc1cc(C)c(NC(=O)C2CCCN2CCOC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1.Cl
InChIInChI=1S/C23H27N3O5.ClH/c1-15-12-16(2)21(17(3)13-15)24-22(27)20-8-5-9-25(20)10-11-31-23(28)18-6-4-7-19(14-18)26(29)30;/h4,6-7,12-14,20H,5,8-11H2,1-3H3,(H,24,27);1H
InChIKeyFHVGRUGHZQLZTK-UHFFFAOYSA-N
XLogP4.20
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.20
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 2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride?
The IUPAC name of 2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride (CID 15945740) is 2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride.
What is the SMILES notation for 2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride?
The canonical SMILES for 2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride is Cc1cc(C)c(NC(=O)C2CCCN2CCOC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1.Cl.
What is the InChIKey of 2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride?
The InChIKey is FHVGRUGHZQLZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5.ClH/c1-15-12-16(2)21(17(3)13-15)24-22(27)20-8-5-9-25(20)10-11-31-23(28)18-6-4-7-19(14-18)26(29)30;/h4,6-7,12-14,20H,5,8-11H2,1-3H3,(H,24,27);1H.
What are the key properties of 2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride?
2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride has a molecular weight of 461.95 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-yl]ethyl 3-nitrobenzoate;hydrochloride is sourced from PubChem (CID 15945740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).