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

C14H19Cl2NO4 — CID 175407141

IUPAC[(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate
SMILESCOCO[C@@](CC(C)C)(OC(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2NO4/c1-9(2)7-14(20-8-19-3,21-13(17)18)11-5-4-10(15)6-12(11)16/h4-6,9H,7-8H2,1-3H3,(H2,17,18)/t14-/m0/s1
InChIKeyFKLDIUJIPYEPRG-AWEZNQCLSA-N
MW336.22 g/mol
LogP3.91
Rot. Bonds7

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

[(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate (PubChem CID 175407141) has the molecular formula C14H19Cl2NO4 and a molecular weight of 336.22 g/mol. Its IUPAC name is [(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate.

Molecular Properties

Compound Name[(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate
PubChem CID175407141
Molecular FormulaC14H19Cl2NO4
Molecular Weight336.22 g/mol
Exact Mass335.07
IUPAC Name[(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate
SMILESCOCO[C@@](CC(C)C)(OC(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2NO4/c1-9(2)7-14(20-8-19-3,21-13(17)18)11-5-4-10(15)6-12(11)16/h4-6,9H,7-8H2,1-3H3,(H2,17,18)/t14-/m0/s1
InChIKeyFKLDIUJIPYEPRG-AWEZNQCLSA-N
XLogP3.91
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-2-(propan-2-ylamino)propanamide
CID 54918479
2-(2,4-dichlorophenyl)-2-methoxy-2-(3-methoxypropoxy)ethanamine
CID 144898026
[(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate
CID 175407200
(2R)-2-(2,4-dichlorophenyl)-3-methylbutan-2-amine
CID 131150424
[1-(4-fluorophenyl)-1-(methoxymethoxy)propyl] carbamate
CID 175407152
2-(butan-2-ylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 61024255
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116553435
N-[2-(2,4-dichlorophenyl)-2,2-dimethoxyethyl]-3-hydroxy-2-(methanesulfonamido)butanamide
CID 142627842
[2-(3-chlorophenyl)-1-methoxypropan-2-yl] carbamate
CID 175520847
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-4-methylpentan-2-ol
CID 13058890

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate?
The IUPAC name of [(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate (CID 175407141) is [(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate.
What is the SMILES notation for [(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate?
The canonical SMILES for [(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate is COCO[C@@](CC(C)C)(OC(N)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate?
The InChIKey is FKLDIUJIPYEPRG-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19Cl2NO4/c1-9(2)7-14(20-8-19-3,21-13(17)18)11-5-4-10(15)6-12(11)16/h4-6,9H,7-8H2,1-3H3,(H2,17,18)/t14-/m0/s1.
What are the key properties of [(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate?
[(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate has a molecular weight of 336.22 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate is sourced from PubChem (CID 175407141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).