[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

C18H22N2O5 — CID 175182544

IUPAC[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)NC1CCc2cc(/C=C/C(=O)NOC3CCCCO3)ccc21
InChIInChI=1S/C18H22N2O5/c21-16(20-25-17-3-1-2-10-24-17)9-5-12-4-7-14-13(11-12)6-8-15(14)19-18(22)23/h4-5,7,9,11,15,17,19H,1-3,6,8,10H2,(H,20,21)(H,22,23)/b9-5+
InChIKeyVRQUDLRAHTZKAB-WEVVVXLNSA-N
MW346.38 g/mol
LogP2.53
Rot. Bonds5

About [5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 175182544) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is [5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

Compound Name[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
PubChem CID175182544
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)NC1CCc2cc(/C=C/C(=O)NOC3CCCCO3)ccc21
InChIInChI=1S/C18H22N2O5/c21-16(20-25-17-3-1-2-10-24-17)9-5-12-4-7-14-13(11-12)6-8-15(14)19-18(22)23/h4-5,7,9,11,15,17,19H,1-3,6,8,10H2,(H,20,21)(H,22,23)/b9-5+
InChIKeyVRQUDLRAHTZKAB-WEVVVXLNSA-N
XLogP2.53
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The IUPAC name of [5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 175182544) is [5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.
What is the SMILES notation for [5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The canonical SMILES for [5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is O=C(O)NC1CCc2cc(/C=C/C(=O)NOC3CCCCO3)ccc21.
What is the InChIKey of [5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The InChIKey is VRQUDLRAHTZKAB-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H22N2O5/c21-16(20-25-17-3-1-2-10-24-17)9-5-12-4-7-14-13(11-12)6-8-15(14)19-18(22)23/h4-5,7,9,11,15,17,19H,1-3,6,8,10H2,(H,20,21)(H,22,23)/b9-5+.
What are the key properties of [5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 346.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 175182544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).