methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate

C13H19NO2S — CID 106489509

IUPACmethyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate
SMILESCOC(=O)C(CN)(CCc1ccsc1)C1CC1
InChIInChI=1S/C13H19NO2S/c1-16-12(15)13(9-14,11-2-3-11)6-4-10-5-7-17-8-10/h5,7-8,11H,2-4,6,9,14H2,1H3
InChIKeyXLNDXZFLIIEGOF-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.21
Rot. Bonds6

About methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate

methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate (PubChem CID 106489509) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate
PubChem CID106489509
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate
SMILESCOC(=O)C(CN)(CCc1ccsc1)C1CC1
InChIInChI=1S/C13H19NO2S/c1-16-12(15)13(9-14,11-2-3-11)6-4-10-5-7-17-8-10/h5,7-8,11H,2-4,6,9,14H2,1H3
InChIKeyXLNDXZFLIIEGOF-UHFFFAOYSA-N
XLogP2.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexyl-4-thiophen-3-ylbutan-2-ol
CID 114795051
methyl (2R)-2-amino-2-methyl-3-thiophen-3-ylpropanoate
CID 164676208
methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate
CID 106489481
1-(4-tert-butylcyclohexyl)-3-thiophen-3-ylpropan-1-one
CID 65402918
2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate
CID 86077032
N-(2-cyclopropyl-2-methyl-4-thiophen-3-ylbutyl)cyclopropanamine
CID 83160154
methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-methoxy-5-methylphenyl)propanoate
CID 106489483
3-amino-2,2-dimethyl-N-(2-thiophen-3-ylethyl)propanamide
CID 81489154
4-amino-3-methoxy-N-(2-thiophen-3-ylethyl)butanamide
CID 103155650
methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-ethyl-1,2,4-triazol-3-yl)propanoate
CID 106489512
1-cyclobutyl-3-thiophen-3-ylpropan-1-one
CID 64981798
1-(4-methylpyrrolidin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 116572594

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate (CID 106489509) is methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate is COC(=O)C(CN)(CCc1ccsc1)C1CC1.
What is the InChIKey of methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate?
The InChIKey is XLNDXZFLIIEGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-16-12(15)13(9-14,11-2-3-11)6-4-10-5-7-17-8-10/h5,7-8,11H,2-4,6,9,14H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate?
methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate has a molecular weight of 253.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate is sourced from PubChem (CID 106489509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).