amino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate

C12H18N2O2S — CID 68985013

IUPACamino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate
SMILESCc1ccsc1C1CCCN(C(=O)ON)C1C
InChIInChI=1S/C12H18N2O2S/c1-8-5-7-17-11(8)10-4-3-6-14(9(10)2)12(15)16-13/h5,7,9-10H,3-4,6,13H2,1-2H3
InChIKeyVSOPGJBQNMRFIB-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.63
Rot. Bonds1

About amino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate

amino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate (PubChem CID 68985013) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is amino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameamino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate
PubChem CID68985013
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Nameamino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate
SMILESCc1ccsc1C1CCCN(C(=O)ON)C1C
InChIInChI=1S/C12H18N2O2S/c1-8-5-7-17-11(8)10-4-3-6-14(9(10)2)12(15)16-13/h5,7,9-10H,3-4,6,13H2,1-2H3
InChIKeyVSOPGJBQNMRFIB-UHFFFAOYSA-N
XLogP2.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl-[4-[3-(trifluoromethyl)thiophen-2-yl]cyclohexyl]carbamic acid
CID 174675613
1-[4-[ethyl-[1-(5-methylthiophen-3-yl)propan-2-yl]amino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 19872398
4-(3-methylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149838
Ethyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid
CID 54172495
2-Methylpropyl-[2-(4-thiophen-3-ylphenyl)propyl]carbamic acid
CID 54280590
(2R,4R)-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylic acid
CID 57073182
(2R,4S)-2-methyl-4-thiophen-2-ylpyrrolidine-1-carboxylic acid
CID 57249259
(2R)-2-methyl-4-thiophen-2-ylpyrrolidine-1-carboxylic acid
CID 57298948
Tert-butyl 4-(thiophen-2-yl)piperidine-1-carboxylate
CID 58179661
Tert-butyl 4-(3-methylthiophen-2-yl)piperidine-1-carboxylate
CID 58293786
Tert-butyl 4-(2-methylthiophen-3-yl)piperidine-1-carboxylate
CID 58293794
3-(4-Methylthiophen-2-yl)-1-propan-2-ylpiperidine
CID 58547257

Frequently Asked Questions

What is the IUPAC name of amino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate?
The IUPAC name of amino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate (CID 68985013) is amino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for amino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate?
The canonical SMILES for amino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate is Cc1ccsc1C1CCCN(C(=O)ON)C1C.
What is the InChIKey of amino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate?
The InChIKey is VSOPGJBQNMRFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8-5-7-17-11(8)10-4-3-6-14(9(10)2)12(15)16-13/h5,7,9-10H,3-4,6,13H2,1-2H3.
What are the key properties of amino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate?
amino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-methyl-3-(3-methylthiophen-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68985013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).