1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid

C16H20N4O6 — CID 119349300

IUPAC1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid
SMILESO=C(NCC(=O)N1CCC(C(=O)O)CC1)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N4O6/c21-14(19-7-5-12(6-8-19)15(22)23)10-18-16(24)17-9-11-1-3-13(4-2-11)20(25)26/h1-4,12H,5-10H2,(H,22,23)(H2,17,18,24)
InChIKeyZBRKGHWPPLZBRU-UHFFFAOYSA-N
MW364.36 g/mol
LogP0.72
Rot. Bonds6

About 1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid

1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid (PubChem CID 119349300) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is 1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid
PubChem CID119349300
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid
SMILESO=C(NCC(=O)N1CCC(C(=O)O)CC1)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N4O6/c21-14(19-7-5-12(6-8-19)15(22)23)10-18-16(24)17-9-11-1-3-13(4-2-11)20(25)26/h1-4,12H,5-10H2,(H,22,23)(H2,17,18,24)
InChIKeyZBRKGHWPPLZBRU-UHFFFAOYSA-N
XLogP0.72
TPSA141.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 50.72
H-Bond Donors ≤ 53
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

1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354501
1-benzyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 39581113
1-[(4-aminophenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]urea
CID 67256914
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 53261396
2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid
CID 119178610
1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122003141
N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide
CID 87034642
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 1301555
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903
(2R)-1-[(4-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923280

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid (CID 119349300) is 1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid is O=C(NCC(=O)N1CCC(C(=O)O)CC1)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is ZBRKGHWPPLZBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6/c21-14(19-7-5-12(6-8-19)15(22)23)10-18-16(24)17-9-11-1-3-13(4-2-11)20(25)26/h1-4,12H,5-10H2,(H,22,23)(H2,17,18,24).
What are the key properties of 1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid?
1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 364.36 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119349300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).