ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate

C11H16BrNO3S — CID 103241101

IUPACethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C11H16BrNO3S/c1-2-16-11(15)5-8(14)6-13-7-9-3-4-10(12)17-9/h3-4,8,13-14H,2,5-7H2,1H3
InChIKeyJAABCIDUDUJXMF-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.91
Rot. Bonds7

About ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate

ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate (PubChem CID 103241101) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
PubChem CID103241101
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Nameethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C11H16BrNO3S/c1-2-16-11(15)5-8(14)6-13-7-9-3-4-10(12)17-9/h3-4,8,13-14H,2,5-7H2,1H3
InChIKeyJAABCIDUDUJXMF-UHFFFAOYSA-N
XLogP1.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 6939889
4-[(5-Bromothiophen-2-yl)methylamino]butanoic acid
CID 43473404
1-[(5-Bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol
CID 60743700
1-[(5-Bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60743812
1-[(5-Bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol
CID 60744072
1-[(5-Bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 60744185
Methyl 4-[(5-bromothiophen-2-yl)methylamino]butanoate
CID 60782570
Methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate
CID 60999847
4-[1-(5-Bromothiophen-2-yl)ethylamino]butanoic acid
CID 60999848
Butyl 2-[(5-bromothiophen-2-yl)methylamino]acetate
CID 61011635
1-[(5-Bromothiophen-2-yl)methylamino]butan-2-ol
CID 61012581
Ethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate
CID 61012844

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate (CID 103241101) is ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate is CCOC(=O)CC(O)CNCc1ccc(Br)s1.
What is the InChIKey of ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate?
The InChIKey is JAABCIDUDUJXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-2-16-11(15)5-8(14)6-13-7-9-3-4-10(12)17-9/h3-4,8,13-14H,2,5-7H2,1H3.
What are the key properties of ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate?
ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate has a molecular weight of 322.22 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 103241101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).