(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate

C20H22N2O5 — CID 42922242

IUPAC(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate
SMILESCCC(C)C(C(=O)OCc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-3-13(2)18(14-7-5-4-6-8-14)20(24)27-12-16-10-9-15(19(21)23)11-17(16)22(25)26/h4-11,13,18H,3,12H2,1-2H3,(H2,21,23)
InChIKeyORPZIYFCXKHXGE-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.57
Rot. Bonds8

About (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate

(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate (PubChem CID 42922242) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate
PubChem CID42922242
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate
SMILESCCC(C)C(C(=O)OCc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-3-13(2)18(14-7-5-4-6-8-14)20(24)27-12-16-10-9-15(19(21)23)11-17(16)22(25)26/h4-11,13,18H,3,12H2,1-2H3,(H2,21,23)
InChIKeyORPZIYFCXKHXGE-UHFFFAOYSA-N
XLogP3.57
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.57
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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Related Compounds

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CID 57169483
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
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CID 4067270
(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate
CID 24527021
(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate
CID 27314123
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
CID 27312029
(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate
CID 27190537
(4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate
CID 27727548
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772263
methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate
CID 70115581
4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
CID 112695510
(4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate
CID 27309743

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate (CID 42922242) is (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate is CCC(C)C(C(=O)OCc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate?
The InChIKey is ORPZIYFCXKHXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-13(2)18(14-7-5-4-6-8-14)20(24)27-12-16-10-9-15(19(21)23)11-17(16)22(25)26/h4-11,13,18H,3,12H2,1-2H3,(H2,21,23).
What are the key properties of (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate?
(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate has a molecular weight of 370.41 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate is sourced from PubChem (CID 42922242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).