methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate

C13H18ClNO2 — CID 81354159

IUPACmethyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-9(13(16)17-3)8-15-10(2)11-4-6-12(14)7-5-11/h4-7,9-10,15H,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyYQPUXJALNCKIDD-AXDSSHIGSA-N
MW255.75 g/mol
LogP2.80
Rot. Bonds5

About methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate

methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate (PubChem CID 81354159) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
PubChem CID81354159
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-9(13(16)17-3)8-15-10(2)11-4-6-12(14)7-5-11/h4-7,9-10,15H,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyYQPUXJALNCKIDD-AXDSSHIGSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81351963
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
methyl 3-[1-(4-methoxyphenyl)ethylamino]-2-methylpropanoate
CID 66244071
methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate
CID 81410031
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetic acid
CID 81354147
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359959
methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
CID 81355093
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-(4-methoxyphenyl)ethanol
CID 81356620

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate (CID 81354159) is methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate is COC(=O)C(C)CN[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate?
The InChIKey is YQPUXJALNCKIDD-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(13(16)17-3)8-15-10(2)11-4-6-12(14)7-5-11/h4-7,9-10,15H,8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate?
methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate has a molecular weight of 255.75 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate is sourced from PubChem (CID 81354159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).