[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate

C16H17NO4 — CID 7663588

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)O[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C16H17NO4/c1-11-14(8-9-20-11)16(19)21-12(2)15(18)17-10-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyNTMTXVFZUIKDLA-LBPRGKRZSA-N
MW287.31 g/mol
LogP2.45
Rot. Bonds5

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate (PubChem CID 7663588) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
PubChem CID7663588
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)O[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C16H17NO4/c1-11-14(8-9-20-11)16(19)21-12(2)15(18)17-10-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyNTMTXVFZUIKDLA-LBPRGKRZSA-N
XLogP2.45
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384726
[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 42969454
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504742
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 18197418
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384720
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809499
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 46822727
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7395378
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384659
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987198
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786528

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate (CID 7663588) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate is Cc1occc1C(=O)O[C@@H](C)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The InChIKey is NTMTXVFZUIKDLA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-14(8-9-20-11)16(19)21-12(2)15(18)17-10-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 7663588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).