ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate

C14H23NO2S — CID 81408777

IUPACethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate
SMILESCCOC(=O)CCCCCN[C@H](C)c1cccs1
InChIInChI=1S/C14H23NO2S/c1-3-17-14(16)9-5-4-6-10-15-12(2)13-8-7-11-18-13/h7-8,11-12,15H,3-6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyBBMFRJBQEYEDDL-GFCCVEGCSA-N
MW269.41 g/mol
LogP3.52
Rot. Bonds9

About ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate

ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate (PubChem CID 81408777) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate
PubChem CID81408777
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Nameethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate
SMILESCCOC(=O)CCCCCN[C@H](C)c1cccs1
InChIInChI=1S/C14H23NO2S/c1-3-17-14(16)9-5-4-6-10-15-12(2)13-8-7-11-18-13/h7-8,11-12,15H,3-6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyBBMFRJBQEYEDDL-GFCCVEGCSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1-thiophen-2-ylethylamino)butanoate
CID 43534511
N-[(1R)-1-thiophen-2-ylethyl]heptan-1-amine
CID 81398404
ethyl 6-amino-6-thiophen-2-ylhexanoate
CID 60862649
5-[[(1S)-1-thiophen-2-ylethyl]amino]pentan-1-ol
CID 81408361
ethyl 4-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]butanoate
CID 64578919
ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate
CID 103257818
ethyl 6-(2-phenylpropylamino)hexanoate
CID 104591443
3-fluoro-N-[(1R)-1-thiophen-2-ylethyl]propan-1-amine
CID 81408503
4-methyl-N-[(1S)-1-thiophen-2-ylethyl]pentan-1-amine
CID 83156028
ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate
CID 56697030
2-(1-thiophen-2-ylethylamino)ethanol
CID 43151185
methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate
CID 103238683

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate?
The IUPAC name of ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate (CID 81408777) is ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate?
The canonical SMILES for ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate is CCOC(=O)CCCCCN[C@H](C)c1cccs1.
What is the InChIKey of ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate?
The InChIKey is BBMFRJBQEYEDDL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-17-14(16)9-5-4-6-10-15-12(2)13-8-7-11-18-13/h7-8,11-12,15H,3-6,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate?
ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate has a molecular weight of 269.41 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate is sourced from PubChem (CID 81408777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).