(4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate

C20H22N2O5 — CID 1309979

IUPAC(4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N2O5/c1-20(2,3)16-8-6-15(7-9-16)19(24)21-12-18(23)27-13-14-4-10-17(11-5-14)22(25)26/h4-11H,12-13H2,1-3H3,(H,21,24)
InChIKeyPSCGJBUUFBSHGO-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.37
Rot. Bonds6

About (4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate

(4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 1309979) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID1309979
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N2O5/c1-20(2,3)16-8-6-15(7-9-16)19(24)21-12-18(23)27-13-14-4-10-17(11-5-14)22(25)26/h4-11H,12-13H2,1-3H3,(H,21,24)
InChIKeyPSCGJBUUFBSHGO-UHFFFAOYSA-N
XLogP3.37
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate (CID 1309979) is (4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate is CC(C)(C)c1ccc(C(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is PSCGJBUUFBSHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-20(2,3)16-8-6-15(7-9-16)19(24)21-12-18(23)27-13-14-4-10-17(11-5-14)22(25)26/h4-11H,12-13H2,1-3H3,(H,21,24).
What are the key properties of (4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate?
(4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 370.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 1309979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).