[(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate

C14H19Cl2NO4 — CID 175407200

IUPAC[(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate
SMILESCOCOC[C@@H](C)CC(OC(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2NO4/c1-9(7-20-8-19-2)5-13(21-14(17)18)11-4-3-10(15)6-12(11)16/h3-4,6,9,13H,5,7-8H2,1-2H3,(H2,17,18)/t9-,13?/m0/s1
InChIKeyVENZFLVUXWDEST-LLTODGECSA-N
MW336.22 g/mol
LogP3.78
Rot. Bonds8

About [(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate

[(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate (PubChem CID 175407200) has the molecular formula C14H19Cl2NO4 and a molecular weight of 336.22 g/mol. Its IUPAC name is [(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate.

Molecular Properties

Compound Name[(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate
PubChem CID175407200
Molecular FormulaC14H19Cl2NO4
Molecular Weight336.22 g/mol
Exact Mass335.07
IUPAC Name[(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate
SMILESCOCOC[C@@H](C)CC(OC(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2NO4/c1-9(7-20-8-19-2)5-13(21-14(17)18)11-4-3-10(15)6-12(11)16/h3-4,6,9,13H,5,7-8H2,1-2H3,(H2,17,18)/t9-,13?/m0/s1
InChIKeyVENZFLVUXWDEST-LLTODGECSA-N
XLogP3.78
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2,4-dichlorophenyl)hexyl] carbamate
CID 144705770
[(2R)-1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl] carbamate
CID 145362480
[(1R)-1-(2,4-dichlorophenyl)-2-(triazol-2-yl)ethyl] carbamate
CID 11962489
methyl 2-[1-(2,4-dichlorophenyl)propylamino]propanoate
CID 60780834
[1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate
CID 56596318
[(R)-(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] carbamate
CID 2317807
[(1S)-2-chloro-1-(2,4-dichlorophenyl)ethyl] 2-chloroacetate
CID 53231004
2-(2,4-dichlorophenyl)-N-methylpropanehydrazide
CID 116845828
[(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate
CID 175407141
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 26602537
5-(2,4-dichlorophenyl)-5-hydroxy-3-methylpentanoic acid
CID 62942590
2-(2,4-dichlorophenyl)propanoyl chloride
CID 14408749

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate?
The IUPAC name of [(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate (CID 175407200) is [(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate.
What is the SMILES notation for [(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate?
The canonical SMILES for [(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate is COCOC[C@@H](C)CC(OC(N)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate?
The InChIKey is VENZFLVUXWDEST-LLTODGECSA-N. The full InChI is InChI=1S/C14H19Cl2NO4/c1-9(7-20-8-19-2)5-13(21-14(17)18)11-4-3-10(15)6-12(11)16/h3-4,6,9,13H,5,7-8H2,1-2H3,(H2,17,18)/t9-,13?/m0/s1.
What are the key properties of [(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate?
[(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate has a molecular weight of 336.22 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate is sourced from PubChem (CID 175407200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).