ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate

C14H22N2O3S — CID 18940427

IUPACethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)C(N)C(O)c1ccc(CN2CCCC2)s1
InChIInChI=1S/C14H22N2O3S/c1-2-19-14(18)12(15)13(17)11-6-5-10(20-11)9-16-7-3-4-8-16/h5-6,12-13,17H,2-4,7-9,15H2,1H3
InChIKeyLOJDEMDCLRTNAX-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.27
Rot. Bonds6

About ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate

ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate (PubChem CID 18940427) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate
PubChem CID18940427
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nameethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)C(N)C(O)c1ccc(CN2CCCC2)s1
InChIInChI=1S/C14H22N2O3S/c1-2-19-14(18)12(15)13(17)11-6-5-10(20-11)9-16-7-3-4-8-16/h5-6,12-13,17H,2-4,7-9,15H2,1H3
InChIKeyLOJDEMDCLRTNAX-UHFFFAOYSA-N
XLogP1.27
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18940453
ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate
CID 18940468
3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid
CID 140968454
ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 91796041
2-amino-3-phenyl-1-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propan-1-ol
CID 18940475
2-amino-3-hydroxy-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid
CID 18940496
ethyl 1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylate
CID 50896519
1-[4-[(5-propan-2-ylthiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 170151285
ethyl 3-(5-ethylthiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 64541181
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 81339175
ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 2838657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate (CID 18940427) is ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate is CCOC(=O)C(N)C(O)c1ccc(CN2CCCC2)s1.
What is the InChIKey of ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate?
The InChIKey is LOJDEMDCLRTNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-2-19-14(18)12(15)13(17)11-6-5-10(20-11)9-16-7-3-4-8-16/h5-6,12-13,17H,2-4,7-9,15H2,1H3.
What are the key properties of ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate?
ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate has a molecular weight of 298.41 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-hydroxy-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate is sourced from PubChem (CID 18940427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).