tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate

C15H25NO3S — CID 110012268

IUPACtert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate
SMILESCC(CC(=O)OC(C)(C)C)NCC(C)(O)c1cccs1
InChIInChI=1S/C15H25NO3S/c1-11(9-13(17)19-14(2,3)4)16-10-15(5,18)12-7-6-8-20-12/h6-8,11,16,18H,9-10H2,1-5H3
InChIKeyPJAABGWRKRLYIF-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.67
Rot. Bonds6

About tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate

tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate (PubChem CID 110012268) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate
PubChem CID110012268
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Nametert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate
SMILESCC(CC(=O)OC(C)(C)C)NCC(C)(O)c1cccs1
InChIInChI=1S/C15H25NO3S/c1-11(9-13(17)19-14(2,3)4)16-10-15(5,18)12-7-6-8-20-12/h6-8,11,16,18H,9-10H2,1-5H3
InChIKeyPJAABGWRKRLYIF-UHFFFAOYSA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanamide
CID 111755667
(2S)-1-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]-2-thiophen-2-ylpropan-2-ol
CID 97232572
methyl N-(2-hydroxy-2-thiophen-2-ylpropyl)carbamate
CID 90499737
N-(2-hydroxy-2-thiophen-2-ylpropyl)-2,2-dimethylpropanamide
CID 71782337
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-phenylbutanamide
CID 111442221
N-(2-hydroxy-2-thiophen-2-ylpropyl)-2-phenoxypropanamide
CID 121085799
methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate
CID 72784913
2-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methylbutanamide
CID 111442311
tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate
CID 110013393
N-[4-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 111442087
tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate
CID 97071807
2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]acetic acid
CID 87341796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate?
The IUPAC name of tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate (CID 110012268) is tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate.
What is the SMILES notation for tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate?
The canonical SMILES for tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate is CC(CC(=O)OC(C)(C)C)NCC(C)(O)c1cccs1.
What is the InChIKey of tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate?
The InChIKey is PJAABGWRKRLYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-11(9-13(17)19-14(2,3)4)16-10-15(5,18)12-7-6-8-20-12/h6-8,11,16,18H,9-10H2,1-5H3.
What are the key properties of tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate?
tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate has a molecular weight of 299.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate is sourced from PubChem (CID 110012268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).