1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid

C11H14ClNO2S — CID 115246509

IUPAC1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNCc2ccc(Cl)s2)CCC1
InChIInChI=1S/C11H14ClNO2S/c12-9-3-2-8(16-9)6-13-7-11(10(14)15)4-1-5-11/h2-3,13H,1,4-7H2,(H,14,15)
InChIKeyDASSWAWLYSMZNV-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.75
Rot. Bonds5

About 1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115246509) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115246509
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNCc2ccc(Cl)s2)CCC1
InChIInChI=1S/C11H14ClNO2S/c12-9-3-2-8(16-9)6-13-7-11(10(14)15)4-1-5-11/h2-3,13H,1,4-7H2,(H,14,15)
InChIKeyDASSWAWLYSMZNV-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chlorothiophen-2-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724290
1-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]cyclohexane-1-carboxamide
CID 115437904
N-[[1-(aminomethyl)cyclopentyl]methyl]-1-(5-chlorothiophen-2-yl)methanamine
CID 115435554
1-[1-(aminomethyl)cyclobutyl]-2-(5-chlorothiophen-2-yl)ethanone
CID 116600380
2-[1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750264
1-(5-chlorothiophen-2-yl)-N-[(1-phenylcyclopropyl)methyl]methanamine
CID 55684111
1-(5-chlorothiophen-2-yl)-N-[[1-(methylaminomethyl)cyclobutyl]methyl]methanamine
CID 115246177
1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 29051217
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964
1-[(5-chlorothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65393039
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532810
N-[(5-chlorothiophen-2-yl)methyl]-1-methylcyclobutan-1-amine
CID 115765786

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid (CID 115246509) is 1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CNCc2ccc(Cl)s2)CCC1.
What is the InChIKey of 1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is DASSWAWLYSMZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c12-9-3-2-8(16-9)6-13-7-11(10(14)15)4-1-5-11/h2-3,13H,1,4-7H2,(H,14,15).
What are the key properties of 1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 259.76 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115246509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).