methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate

C13H18ClNO2 — CID 54908422

IUPACmethyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate
SMILESCCC(C)NC(C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-4-9(2)15-12(13(16)17-3)10-5-7-11(14)8-6-10/h5-9,12,15H,4H2,1-3H3
InChIKeyCXHYJYHIQJVMKH-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.94
Rot. Bonds5

About methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate

methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate (PubChem CID 54908422) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate
PubChem CID54908422
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate
SMILESCCC(C)NC(C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-4-9(2)15-12(13(16)17-3)10-5-7-11(14)8-6-10/h5-9,12,15H,4H2,1-3H3
InChIKeyCXHYJYHIQJVMKH-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-bromo-4-chlorophenyl)-2-(butan-2-ylamino)acetate
CID 83230709
methyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61024813
methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate
CID 81436887
ethyl 2-(butan-2-ylamino)-2-(3,4-dichlorophenyl)acetate
CID 54908339
methyl 2-(3-bromophenyl)-2-(butan-2-ylamino)acetate
CID 54908509
methyl 2-acetamido-2-(4-chlorophenyl)acetate
CID 45100786
N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine
CID 81352734
N-butan-2-yl-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanamide
CID 81352053
2-(butan-2-ylamino)-2-(3-chloro-4-methoxyphenyl)acetamide
CID 65026746
ethyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61023762
2-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-ol
CID 82312960
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid
CID 55036497

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate?
The IUPAC name of methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate (CID 54908422) is methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate?
The canonical SMILES for methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate is CCC(C)NC(C(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate?
The InChIKey is CXHYJYHIQJVMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-9(2)15-12(13(16)17-3)10-5-7-11(14)8-6-10/h5-9,12,15H,4H2,1-3H3.
What are the key properties of methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate?
methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate has a molecular weight of 255.75 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 54908422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).