methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate

C15H22ClNO2 — CID 89368906

IUPACmethyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](CCC(C)(C)C)NCl)cc1
InChIInChI=1S/C15H22ClNO2/c1-15(2,3)10-9-13(17-16)11-5-7-12(8-6-11)14(18)19-4/h5-8,13,17H,9-10H2,1-4H3/t13-/m1/s1
InChIKeyRGMJEASLTANIRB-CYBMUJFWSA-N
MW283.80 g/mol
LogP4.08
Rot. Bonds5

About methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate

methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate (PubChem CID 89368906) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate
PubChem CID89368906
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Namemethyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](CCC(C)(C)C)NCl)cc1
InChIInChI=1S/C15H22ClNO2/c1-15(2,3)10-9-13(17-16)11-5-7-12(8-6-11)14(18)19-4/h5-8,13,17H,9-10H2,1-4H3/t13-/m1/s1
InChIKeyRGMJEASLTANIRB-CYBMUJFWSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
CID 88905789
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate
CID 67485268
methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate
CID 154721723
propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
CID 58353931
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122
methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate
CID 142579308
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
methyl 4-(1-nitrosoethyl)benzoate
CID 90703909
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
propan-2-yl 4-[1-[[2-amino-2-(4-ethenylphenyl)acetyl]amino]-4,4-dimethylpentyl]benzoate
CID 90895682

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate (CID 89368906) is methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate is COC(=O)c1ccc([C@@H](CCC(C)(C)C)NCl)cc1.
What is the InChIKey of methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate?
The InChIKey is RGMJEASLTANIRB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-15(2,3)10-9-13(17-16)11-5-7-12(8-6-11)14(18)19-4/h5-8,13,17H,9-10H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate?
methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate has a molecular weight of 283.80 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate is sourced from PubChem (CID 89368906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).