2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate

C21H33N3O7 — CID 14669980

IUPAC2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC1CCCCN1C(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C21H33N3O7/c1-15(2)18(25)29-13-9-22-20(27)24-11-6-5-7-17(24)8-12-31-21(28)23-10-14-30-19(26)16(3)4/h17H,1,3,5-14H2,2,4H3,(H,22,27)(H,23,28)
InChIKeyDPHWWOFSEZVBRZ-UHFFFAOYSA-N
MW439.51 g/mol
LogP1.91
Rot. Bonds11

About 2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate

2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 14669980) has the molecular formula C21H33N3O7 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID14669980
Molecular FormulaC21H33N3O7
Molecular Weight439.51 g/mol
Exact Mass439.23
IUPAC Name2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC1CCCCN1C(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C21H33N3O7/c1-15(2)18(25)29-13-9-22-20(27)24-11-6-5-7-17(24)8-12-31-21(28)23-10-14-30-19(26)16(3)4/h17H,1,3,5-14H2,2,4H3,(H,22,27)(H,23,28)
InChIKeyDPHWWOFSEZVBRZ-UHFFFAOYSA-N
XLogP1.91
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate
CID 18789458
2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate
CID 18789453
2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(2-hydroxypyrrolidin-1-yl)propyl]carbamate
CID 142636015
2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate
CID 18789468
2-[(1-cyclopentylcyclohexyl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118257882
2-[(4-methylcyclohexyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 126547486
2-[1-(2-carbamoyloxyethylcarbamoyl)piperidin-2-yl]acetic acid
CID 83204570
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
molecular hydrogen;2-[(2-oxoazocane-1-carbonyl)amino]ethyl 2-methylprop-2-enoate
CID 145345564
2-(hydroxymethyl)-N-propylpiperidine-1-carboxamide
CID 43574129
2-(2-formyloxyethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89172590
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate (CID 14669980) is 2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCC1CCCCN1C(=O)NCCOC(=O)C(=C)C.
What is the InChIKey of 2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is DPHWWOFSEZVBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O7/c1-15(2)18(25)29-13-9-22-20(27)24-11-6-5-7-17(24)8-12-31-21(28)23-10-14-30-19(26)16(3)4/h17H,1,3,5-14H2,2,4H3,(H,22,27)(H,23,28).
What are the key properties of 2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate?
2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 439.51 g/mol, XLogP of 1.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 14669980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).