(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate

C11H14ClNO6 — CID 155596941

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate
SMILESCc1oc(=O)oc1COC(=O)N(C)CCCC(=O)Cl
InChIInChI=1S/C11H14ClNO6/c1-7-8(19-11(16)18-7)6-17-10(15)13(2)5-3-4-9(12)14/h3-6H2,1-2H3
InChIKeySFPPXIMTFJSCOQ-UHFFFAOYSA-N
MW291.69 g/mol
LogP1.66
Rot. Bonds6

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate (PubChem CID 155596941) has the molecular formula C11H14ClNO6 and a molecular weight of 291.69 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate
PubChem CID155596941
Molecular FormulaC11H14ClNO6
Molecular Weight291.69 g/mol
Exact Mass291.05
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate
SMILESCc1oc(=O)oc1COC(=O)N(C)CCCC(=O)Cl
InChIInChI=1S/C11H14ClNO6/c1-7-8(19-11(16)18-7)6-17-10(15)13(2)5-3-4-9(12)14/h3-6H2,1-2H3
InChIKeySFPPXIMTFJSCOQ-UHFFFAOYSA-N
XLogP1.66
TPSA89.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
CID 123933950
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl pentanoate
CID 59107308
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-aminocyclobutane-1-carboxylate
CID 156835465
4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one
CID 10510878
(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid
CID 122499741
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate
CID 166842545
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate
CID 20801188
[2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate
CID 89081502
[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid
CID 118895926
ethyl N-[6-[ethoxycarbonyl(methyl)amino]hexyl]-N-methylcarbamate
CID 87185486
2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphanyl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid
CID 142456501

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate (CID 155596941) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate is Cc1oc(=O)oc1COC(=O)N(C)CCCC(=O)Cl.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate?
The InChIKey is SFPPXIMTFJSCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO6/c1-7-8(19-11(16)18-7)6-17-10(15)13(2)5-3-4-9(12)14/h3-6H2,1-2H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate has a molecular weight of 291.69 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate is sourced from PubChem (CID 155596941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).