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

C13H18ClNO3 — CID 104644821

IUPACmethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CN[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3/c1-9(10-5-4-6-11(14)7-10)15-8-13(2,17)12(16)18-3/h4-7,9,15,17H,8H2,1-3H3/t9-,13?/m0/s1
InChIKeyXPNLRUCQQGDUDF-LLTODGECSA-N
MW271.74 g/mol
LogP1.91
Rot. Bonds5

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

methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate (PubChem CID 104644821) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
PubChem CID104644821
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CN[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3/c1-9(10-5-4-6-11(14)7-10)15-8-13(2,17)12(16)18-3/h4-7,9,15,17H,8H2,1-3H3/t9-,13?/m0/s1
InChIKeyXPNLRUCQQGDUDF-LLTODGECSA-N
XLogP1.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 113436572
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
methyl 2-hydroxy-3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644811
N-[1-(3-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460838
2-hydroxy-2-methyl-3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 104644812
tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate
CID 107257333
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
CID 112839734
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(2-methylbutan-2-yl)acetamide
CID 81371630
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 81366163
N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 78773548
N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
CID 81372663

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate (CID 104644821) is methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CN[C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate?
The InChIKey is XPNLRUCQQGDUDF-LLTODGECSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-9(10-5-4-6-11(14)7-10)15-8-13(2,17)12(16)18-3/h4-7,9,15,17H,8H2,1-3H3/t9-,13?/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate?
methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate has a molecular weight of 271.74 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104644821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).