[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

C15H17NO5 — CID 7724545

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCCO2)C(N)=O
InChIInChI=1S/C15H17NO5/c1-10(15(16)18)21-14(17)6-4-11-3-5-12-13(9-11)20-8-2-7-19-12/h3-6,9-10H,2,7-8H2,1H3,(H2,16,18)/b6-4+/t10-/m1/s1
InChIKeyHMUMXKXGKKDSFF-DFVUYQKZSA-N
MW291.30 g/mol
LogP1.28
Rot. Bonds4

About [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (PubChem CID 7724545) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
PubChem CID7724545
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCCO2)C(N)=O
InChIInChI=1S/C15H17NO5/c1-10(15(16)18)21-14(17)6-4-11-3-5-12-13(9-11)20-8-2-7-19-12/h3-6,9-10H,2,7-8H2,1H3,(H2,16,18)/b6-4+/t10-/m1/s1
InChIKeyHMUMXKXGKKDSFF-DFVUYQKZSA-N
XLogP1.28
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623371
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723882
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485454
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623320
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623322
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623211
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724588
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724633
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724686
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8564986
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724403
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944300

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (CID 7724545) is [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCCO2)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The InChIKey is HMUMXKXGKKDSFF-DFVUYQKZSA-N. The full InChI is InChI=1S/C15H17NO5/c1-10(15(16)18)21-14(17)6-4-11-3-5-12-13(9-11)20-8-2-7-19-12/h3-6,9-10H,2,7-8H2,1H3,(H2,16,18)/b6-4+/t10-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate has a molecular weight of 291.30 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is sourced from PubChem (CID 7724545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).