[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C17H17NO6 — CID 7861742

IUPAC[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1COc2ccccc2O1)C(=O)NCc1ccco1
InChIInChI=1S/C17H17NO6/c1-11(16(19)18-9-12-5-4-8-21-12)23-17(20)15-10-22-13-6-2-3-7-14(13)24-15/h2-8,11,15H,9-10H2,1H3,(H,18,19)/t11-,15+/m1/s1
InChIKeyONZOHYULIPIBBH-ABAIWWIYSA-N
MW331.32 g/mol
LogP1.67
Rot. Bonds5

About [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7861742) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7861742
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1COc2ccccc2O1)C(=O)NCc1ccco1
InChIInChI=1S/C17H17NO6/c1-11(16(19)18-9-12-5-4-8-21-12)23-17(20)15-10-22-13-6-2-3-7-14(13)24-15/h2-8,11,15H,9-10H2,1H3,(H,18,19)/t11-,15+/m1/s1
InChIKeyONZOHYULIPIBBH-ABAIWWIYSA-N
XLogP1.67
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861669
[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 94774529
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901768
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407049
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9371608
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406871
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 1444635
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317712
[1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901766
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(furan-2-ylmethyl)urea
CID 51074106
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2103898

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7861742) is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is C[C@@H](OC(=O)[C@@H]1COc2ccccc2O1)C(=O)NCc1ccco1.
What is the InChIKey of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is ONZOHYULIPIBBH-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-11(16(19)18-9-12-5-4-8-21-12)23-17(20)15-10-22-13-6-2-3-7-14(13)24-15/h2-8,11,15H,9-10H2,1H3,(H,18,19)/t11-,15+/m1/s1.
What are the key properties of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7861742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).