ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine

C24H45ClN4O6 — CID 158741128

IUPACethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine
SMILESC1CC(N2CCOCC2)CCN1.CCOC(=O)Cl.CCOC(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C12H22N2O3.C9H18N2O.C3H5ClO2/c1-2-17-12(15)14-5-3-11(4-6-14)13-7-9-16-10-8-13;1-3-10-4-2-9(1)11-5-7-12-8-6-11;1-2-6-3(4)5/h11H,2-10H2,1H3;9-10H,1-8H2;2H2,1H3
InChIKeyIMHQBZZNYNJUOH-UHFFFAOYSA-N
MW521.10 g/mol
LogP2.39
Rot. Bonds4

About ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine

ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine (PubChem CID 158741128) has the molecular formula C24H45ClN4O6 and a molecular weight of 521.10 g/mol. Its IUPAC name is ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine.

Molecular Properties

Compound Nameethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine
PubChem CID158741128
Molecular FormulaC24H45ClN4O6
Molecular Weight521.10 g/mol
Exact Mass520.30
IUPAC Nameethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine
SMILESC1CC(N2CCOCC2)CCN1.CCOC(=O)Cl.CCOC(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C12H22N2O3.C9H18N2O.C3H5ClO2/c1-2-17-12(15)14-5-3-11(4-6-14)13-7-9-16-10-8-13;1-3-10-4-2-9(1)11-5-7-12-8-6-11;1-2-6-3(4)5/h11H,2-10H2,1H3;9-10H,1-8H2;2H2,1H3
InChIKeyIMHQBZZNYNJUOH-UHFFFAOYSA-N
XLogP2.39
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.10
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

morpholine;2-(4-piperidin-1-ylpiperidin-1-yl)ethyl N,N-dimethylcarbamate
CID 142239667
Dimethyl carbonate;methane;molecular iodine;1-piperidin-4-ylpiperidine;4-piperidin-1-ylpiperidine-1-carbonyl chloride
CID 159816644
(3S)-3-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid;(3S)-3-methyl-4-[[(2R)-piperazin-2-yl]methyl]morpholine;dihydrochloride
CID 160359739
Tert-butyl 4-morpholin-4-ylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;morpholine
CID 160790756
Tert-butyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine
CID 161514495
(4-ethyl-1-methylpiperazin-2-yl)methyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
CID 169819626
(1-methyl-4-propan-2-ylpiperazin-2-yl)methyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
CID 169819671
1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-methyl-N-[6-[(1-methyl-4-propylpiperazin-2-yl)methoxycarbonylamino]hexyl]carbamate
CID 169820190

Frequently Asked Questions

What is the IUPAC name of ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine?
The IUPAC name of ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine (CID 158741128) is ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine.
What is the SMILES notation for ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine?
The canonical SMILES for ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine is C1CC(N2CCOCC2)CCN1.CCOC(=O)Cl.CCOC(=O)N1CCC(N2CCOCC2)CC1.
What is the InChIKey of ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine?
The InChIKey is IMHQBZZNYNJUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3.C9H18N2O.C3H5ClO2/c1-2-17-12(15)14-5-3-11(4-6-14)13-7-9-16-10-8-13;1-3-10-4-2-9(1)11-5-7-12-8-6-11;1-2-6-3(4)5/h11H,2-10H2,1H3;9-10H,1-8H2;2H2,1H3.
What are the key properties of ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine?
ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine has a molecular weight of 521.10 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbonochloridate;ethyl 4-morpholin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylmorpholine is sourced from PubChem (CID 158741128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).