tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate

C15H25NO3S — CID 116688056

IUPACtert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate
SMILESCC(C)NCc1ccc(CSCC(=O)OC(C)(C)C)o1
InChIInChI=1S/C15H25NO3S/c1-11(2)16-8-12-6-7-13(18-12)9-20-10-14(17)19-15(3,4)5/h6-7,11,16H,8-10H2,1-5H3
InChIKeyNFMBVZJVAUIUNS-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.35
Rot. Bonds7

About tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate

tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate (PubChem CID 116688056) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate
PubChem CID116688056
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Nametert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate
SMILESCC(C)NCc1ccc(CSCC(=O)OC(C)(C)C)o1
InChIInChI=1S/C15H25NO3S/c1-11(2)16-8-12-6-7-13(18-12)9-20-10-14(17)19-15(3,4)5/h6-7,11,16H,8-10H2,1-5H3
InChIKeyNFMBVZJVAUIUNS-UHFFFAOYSA-N
XLogP3.35
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate with MolForge

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Related Compounds

tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate
CID 116688034
tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate
CID 116687382
N,N-dimethyl-2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetamide
CID 114235035
methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate
CID 113372530
N-[[5-(3-methylbutylsulfanylmethyl)furan-2-yl]methyl]propan-2-amine
CID 107764107
tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate
CID 116687827
tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 114865294
tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 116687766
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
CID 81462245
tert-butyl 3-[1-(5-methylfuran-2-yl)ethylamino]propanoate
CID 103785992
5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate (CID 116688056) is tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate is CC(C)NCc1ccc(CSCC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate?
The InChIKey is NFMBVZJVAUIUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-11(2)16-8-12-6-7-13(18-12)9-20-10-14(17)19-15(3,4)5/h6-7,11,16H,8-10H2,1-5H3.
What are the key properties of tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate?
tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate has a molecular weight of 299.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate is sourced from PubChem (CID 116688056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).