methyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate

C11H17NO2S — CID 47007637

IUPACmethyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate
SMILESCOC(=O)CCN(C)Cc1sccc1C
InChIInChI=1S/C11H17NO2S/c1-9-5-7-15-10(9)8-12(2)6-4-11(13)14-3/h5,7H,4,6,8H2,1-3H3
InChIKeyNFZUGTLWKGJINZ-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.05
Rot. Bonds5

About methyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate

methyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate (PubChem CID 47007637) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate
PubChem CID47007637
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namemethyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate
SMILESCOC(=O)CCN(C)Cc1sccc1C
InChIInChI=1S/C11H17NO2S/c1-9-5-7-15-10(9)8-12(2)6-4-11(13)14-3/h5,7H,4,6,8H2,1-3H3
InChIKeyNFZUGTLWKGJINZ-UHFFFAOYSA-N
XLogP2.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(3-methyl-2-thienyl)methyl]-3-piperidinecarboxylate
CID 2838029
N,2,2-trimethyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 121446760
(Methyl-thiophen-2-ylmethyl-thiocarbamoylsulfanyl)-acetic acid butyl ester
CID 3110791
Methyl 3-(((4-bromothiophen-2-yl)methyl)(methyl)amino)propanoate
CID 51086716
Ethyl4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate
CID 6456281
Methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate
CID 54338349
3-{Isopropyl[(3-methyl-2-thienyl)methyl]amino}propanamide
CID 50958045
(2S)-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 94607105
Ethyl 1-(2-thienylmethyl)-4-piperidinecarboxylate
CID 764508
N,N,N',N'-tetraethylthiophenebismethylamine
CID 129804478
2,2,2-trifluoroethyl N-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamate
CID 65168936
2-[(3-Methylthiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266359

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate (CID 47007637) is methyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate is COC(=O)CCN(C)Cc1sccc1C.
What is the InChIKey of methyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate?
The InChIKey is NFZUGTLWKGJINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-9-5-7-15-10(9)8-12(2)6-4-11(13)14-3/h5,7H,4,6,8H2,1-3H3.
What are the key properties of methyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate?
methyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate has a molecular weight of 227.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanoate is sourced from PubChem (CID 47007637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).