tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate

C15H23NO4 — CID 106707019

IUPACtert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate
SMILESCc1ccc(CN(C)C(=O)CCC(=O)OC(C)(C)C)o1
InChIInChI=1S/C15H23NO4/c1-11-6-7-12(19-11)10-16(5)13(17)8-9-14(18)20-15(2,3)4/h6-7H,8-10H2,1-5H3
InChIKeyFXJXXESPZCIYKP-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.67
Rot. Bonds5

About tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate

tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate (PubChem CID 106707019) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate
PubChem CID106707019
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nametert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate
SMILESCc1ccc(CN(C)C(=O)CCC(=O)OC(C)(C)C)o1
InChIInChI=1S/C15H23NO4/c1-11-6-7-12(19-11)10-16(5)13(17)8-9-14(18)20-15(2,3)4/h6-7H,8-10H2,1-5H3
InChIKeyFXJXXESPZCIYKP-UHFFFAOYSA-N
XLogP2.67
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 115173902
tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
CID 106707109
tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 106707116
7-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]heptanamide
CID 43514689
2-methyl-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 43526164
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 60852335
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(prop-2-ynylamino)acetamide
CID 78915164
3-(4-ethylphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 78794973
3-(2-aminophenoxy)-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 61093438
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 8852022
2-methyl-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid
CID 65263837
methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid
CID 115170193

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate (CID 106707019) is tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate is Cc1ccc(CN(C)C(=O)CCC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate?
The InChIKey is FXJXXESPZCIYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-11-6-7-12(19-11)10-16(5)13(17)8-9-14(18)20-15(2,3)4/h6-7H,8-10H2,1-5H3.
What are the key properties of tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate?
tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate has a molecular weight of 281.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 106707019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).