methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate

C14H21NO2 — CID 81360687

IUPACmethyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate
SMILESCOC(=O)CC(C)N[C@H](C)c1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-10-6-5-7-13(8-10)12(3)15-11(2)9-14(16)17-4/h5-8,11-12,15H,9H2,1-4H3/t11?,12-/m1/s1
InChIKeyXNHQSJZMBGDQRN-PIJUOVFKSA-N
MW235.33 g/mol
LogP2.60
Rot. Bonds5

About methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate

methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate (PubChem CID 81360687) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate
PubChem CID81360687
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate
SMILESCOC(=O)CC(C)N[C@H](C)c1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-10-6-5-7-13(8-10)12(3)15-11(2)9-14(16)17-4/h5-8,11-12,15H,9H2,1-4H3/t11?,12-/m1/s1
InChIKeyXNHQSJZMBGDQRN-PIJUOVFKSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[1-(4-methylphenyl)ethylamino]butanoate
CID 54963886
methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81363693
methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate
CID 70916291
ethane;methyl 3-amino-3-(3-methylphenyl)propanoate
CID 143672007
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207
methyl 3-(1-pyridin-3-ylethylamino)butanoate
CID 43537085
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
1-ethylsulfonyl-N-[(1R)-1-(3-methylphenyl)ethyl]propan-2-amine
CID 104867052
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 81363547
tert-butyl N-[2-[1-(3-methylphenyl)ethylamino]butyl]carbamate
CID 107251337
methyl 4-amino-4-methyl-3-(3-methylphenyl)pentanoate
CID 66089772

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate?
The IUPAC name of methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate (CID 81360687) is methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate.
What is the SMILES notation for methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate?
The canonical SMILES for methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate is COC(=O)CC(C)N[C@H](C)c1cccc(C)c1.
What is the InChIKey of methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate?
The InChIKey is XNHQSJZMBGDQRN-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-6-5-7-13(8-10)12(3)15-11(2)9-14(16)17-4/h5-8,11-12,15H,9H2,1-4H3/t11?,12-/m1/s1.
What are the key properties of methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate?
methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate is sourced from PubChem (CID 81360687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).