methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate

C16H16NO4P — CID 123501357

IUPACmethylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate
SMILESCNOC(=O)CCP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C16H16NO4P/c1-17-20-16(18)10-11-22(19)15-9-5-3-7-13(15)12-6-2-4-8-14(12)21-22/h2-9,17H,10-11H2,1H3
InChIKeyFCPCCACTJDPFJJ-UHFFFAOYSA-N
MW317.28 g/mol
LogP2.72
Rot. Bonds4

About methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate

methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate (PubChem CID 123501357) has the molecular formula C16H16NO4P and a molecular weight of 317.28 g/mol. Its IUPAC name is methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate.

Molecular Properties

Compound Namemethylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate
PubChem CID123501357
Molecular FormulaC16H16NO4P
Molecular Weight317.28 g/mol
Exact Mass317.08
IUPAC Namemethylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate
SMILESCNOC(=O)CCP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C16H16NO4P/c1-17-20-16(18)10-11-22(19)15-9-5-3-7-13(15)12-6-2-4-8-14(12)21-22/h2-9,17H,10-11H2,1H3
InChIKeyFCPCCACTJDPFJJ-UHFFFAOYSA-N
XLogP2.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

zinc;3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate;prop-2-enoic acid
CID 161370462
6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 58986432
3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propane-1,2-diol
CID 20662894
triethoxy-[2-[(6R)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]ethyl]silane
CID 157290847
1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 155790269
CID 157451486
CID 157451486
triethoxy-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butyl]silane
CID 161173372
N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine
CID 164746026
6-prop-2-ynylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 174185485
1-[4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]butan-2-ol
CID 23594103
2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
CID 6454648
(2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid
CID 86312699

Frequently Asked Questions

What is the IUPAC name of methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate?
The IUPAC name of methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate (CID 123501357) is methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate.
What is the SMILES notation for methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate?
The canonical SMILES for methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate is CNOC(=O)CCP1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate?
The InChIKey is FCPCCACTJDPFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO4P/c1-17-20-16(18)10-11-22(19)15-9-5-3-7-13(15)12-6-2-4-8-14(12)21-22/h2-9,17H,10-11H2,1H3.
What are the key properties of methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate?
methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate has a molecular weight of 317.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate is sourced from PubChem (CID 123501357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).