methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate

C12H17NO4S — CID 58293749

IUPACmethyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate
SMILESCCOC(=O)N(CCC(=O)OC)Cc1ccsc1
InChIInChI=1S/C12H17NO4S/c1-3-17-12(15)13(6-4-11(14)16-2)8-10-5-7-18-9-10/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyWCJGLHSCMDSHLB-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.27
Rot. Bonds6

About methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate

methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate (PubChem CID 58293749) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate
PubChem CID58293749
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate
SMILESCCOC(=O)N(CCC(=O)OC)Cc1ccsc1
InChIInChI=1S/C12H17NO4S/c1-3-17-12(15)13(6-4-11(14)16-2)8-10-5-7-18-9-10/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyWCJGLHSCMDSHLB-UHFFFAOYSA-N
XLogP2.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethoxycarbonyl(2-thiophen-3-ylethyl)amino]acetic acid
CID 59302546
ethyl 2-[methyl(thiophen-3-ylmethyl)amino]butanoate
CID 64660856
ethyl 2-[propan-2-yl(thiophen-3-ylmethyl)amino]acetate
CID 62027010
methyl 3-[2-methoxyethyl(2-thiophen-3-ylethyl)amino]propanoate
CID 78959784
N-(2-methoxyethyl)-3-pyridin-4-yl-N-(thiophen-3-ylmethyl)propanamide
CID 74240165
ethyl N-[(4-aminophenyl)methyl]-N-propylcarbamate
CID 43459532
methyl 2-methyl-3-[methyl(thiophen-3-ylmethyl)amino]butanoate
CID 79407741
ethyl 4-(2-thiophen-3-ylethylamino)butanoate
CID 64579329
(2S)-2-amino-N-butyl-N-(thiophen-3-ylmethyl)propanamide
CID 46984908
3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate
CID 162128156
ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate
CID 43459708
3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986769

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate?
The IUPAC name of methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate (CID 58293749) is methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate?
The canonical SMILES for methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate is CCOC(=O)N(CCC(=O)OC)Cc1ccsc1.
What is the InChIKey of methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate?
The InChIKey is WCJGLHSCMDSHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-17-12(15)13(6-4-11(14)16-2)8-10-5-7-18-9-10/h5,7,9H,3-4,6,8H2,1-2H3.
What are the key properties of methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate?
methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate has a molecular weight of 271.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate is sourced from PubChem (CID 58293749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).