2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate

C14H17Cl2NO4 — CID 159240660

IUPAC2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCCOC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO4/c1-9(2)7-13(18)20-5-6-21-14(19)17-10-3-4-11(15)12(16)8-10/h3-4,8-9H,5-7H2,1-2H3,(H,17,19)
InChIKeyZCEPUQDXOSDVDC-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.13
Rot. Bonds6

About 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate

2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate (PubChem CID 159240660) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate
PubChem CID159240660
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCCOC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO4/c1-9(2)7-13(18)20-5-6-21-14(19)17-10-3-4-11(15)12(16)8-10/h3-4,8-9H,5-7H2,1-2H3,(H,17,19)
InChIKeyZCEPUQDXOSDVDC-UHFFFAOYSA-N
XLogP4.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate
CID 159240658
2-(propan-2-ylamino)ethyl N-(3,4-dichlorophenyl)carbamate
CID 79337426
2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride
CID 159177232
(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid
CID 57172176
[(E)-but-2-enyl] N-(3,4-dichlorophenyl)carbamate
CID 134122952
2-methylpropyl N-(4-chloro-3-hydroxyphenyl)carbamate
CID 64786534
2-(2,4-dibromophenoxy)ethyl N-(3,4-dichlorophenyl)carbamate
CID 2244801
propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
CID 131843684
2-aminoethyl N-(3-chloro-4-methylphenyl)carbamate
CID 79336918
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate
CID 173171324
2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl N-(3,4-dichlorophenyl)carbamate
CID 27378837

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate?
The IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate (CID 159240660) is 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate?
The canonical SMILES for 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate is CC(C)CC(=O)OCCOC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate?
The InChIKey is ZCEPUQDXOSDVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-9(2)7-13(18)20-5-6-21-14(19)17-10-3-4-11(15)12(16)8-10/h3-4,8-9H,5-7H2,1-2H3,(H,17,19).
What are the key properties of 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate?
2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate has a molecular weight of 334.20 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate is sourced from PubChem (CID 159240660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).