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

C19H19NO5 — CID 7861669

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1COc2ccccc2O1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19NO5/c1-13(18(21)20-11-14-7-3-2-4-8-14)24-19(22)17-12-23-15-9-5-6-10-16(15)25-17/h2-10,13,17H,11-12H2,1H3,(H,20,21)/t13-,17-/m0/s1
InChIKeyMKYKDKMHDSEEKD-GUYCJALGSA-N
MW341.36 g/mol
LogP2.07
Rot. Bonds5

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

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7861669) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7861669
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1COc2ccccc2O1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19NO5/c1-13(18(21)20-11-14-7-3-2-4-8-14)24-19(22)17-12-23-15-9-5-6-10-16(15)25-17/h2-10,13,17H,11-12H2,1H3,(H,20,21)/t13-,17-/m0/s1
InChIKeyMKYKDKMHDSEEKD-GUYCJALGSA-N
XLogP2.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861742
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317712
[(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
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 25479027
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2103898
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 25479036
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901768
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9371608
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407049
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406871
[1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901766

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7861669) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is C[C@H](OC(=O)[C@@H]1COc2ccccc2O1)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is MKYKDKMHDSEEKD-GUYCJALGSA-N. The full InChI is InChI=1S/C19H19NO5/c1-13(18(21)20-11-14-7-3-2-4-8-14)24-19(22)17-12-23-15-9-5-6-10-16(15)25-17/h2-10,13,17H,11-12H2,1H3,(H,20,21)/t13-,17-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7861669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).