piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate

C16H21N3O4 — CID 90729462

IUPACpiperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate
SMILESC=CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCNCC1
InChIInChI=1S/C16H21N3O4/c1-2-11-18(16(20)23-15-7-9-17-10-8-15)12-13-3-5-14(6-4-13)19(21)22/h2-6,15,17H,1,7-12H2
InChIKeyGOXCRBKKGBCOFP-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.47
Rot. Bonds6

About piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate

piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate (PubChem CID 90729462) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namepiperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate
PubChem CID90729462
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Namepiperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate
SMILESC=CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCNCC1
InChIInChI=1S/C16H21N3O4/c1-2-11-18(16(20)23-15-7-9-17-10-8-15)12-13-3-5-14(6-4-13)19(21)22/h2-6,15,17H,1,7-12H2
InChIKeyGOXCRBKKGBCOFP-UHFFFAOYSA-N
XLogP2.47
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate?
The IUPAC name of piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate (CID 90729462) is piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate?
The canonical SMILES for piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate is C=CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCNCC1.
What is the InChIKey of piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate?
The InChIKey is GOXCRBKKGBCOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-11-18(16(20)23-15-7-9-17-10-8-15)12-13-3-5-14(6-4-13)19(21)22/h2-6,15,17H,1,7-12H2.
What are the key properties of piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate?
piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate has a molecular weight of 319.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 90729462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).