2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate

C10H14NO5P-2 — CID 3362643

IUPAC2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate
SMILESCN(C)CP(=O)([O-])C(Cc1ccco1)C(=O)[O-]
InChIInChI=1S/C10H16NO5P/c1-11(2)7-17(14,15)9(10(12)13)6-8-4-3-5-16-8/h3-5,9H,6-7H2,1-2H3,(H,12,13)(H,14,15)/p-2
InChIKeyIVDNRJXRPBCLTL-UHFFFAOYSA-L
MW259.20 g/mol
LogP-0.90
Rot. Bonds6

About 2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate

2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate (PubChem CID 3362643) has the molecular formula C10H14NO5P-2 and a molecular weight of 259.20 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate.

Molecular Properties

Compound Name2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate
PubChem CID3362643
Molecular FormulaC10H14NO5P-2
Molecular Weight259.20 g/mol
Exact Mass259.06
IUPAC Name2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate
SMILESCN(C)CP(=O)([O-])C(Cc1ccco1)C(=O)[O-]
InChIInChI=1S/C10H16NO5P/c1-11(2)7-17(14,15)9(10(12)13)6-8-4-3-5-16-8/h3-5,9H,6-7H2,1-2H3,(H,12,13)(H,14,15)/p-2
InChIKeyIVDNRJXRPBCLTL-UHFFFAOYSA-L
XLogP-0.90
TPSA96.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate
CID 3782681
(2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate
CID 42329415
(2R)-3-(furan-2-yl)-2-[hydroxy-[(2-oxopyrrolidin-1-yl)methyl]phosphoryl]propanoate
CID 6985209
(2R)-3-(furan-2-yl)-2-[hydroxy-[(2-oxoazepan-1-yl)methyl]phosphoryl]propanoate
CID 7367506
3-(furan-2-ylmethyl)pentane-2,4-dione
CID 101387929
methyl N-(furan-2-ylmethyl)-N-methylcarbamate
CID 2755161
methyl (2S)-3-(furan-2-yl)-2-hydroxypropanoate
CID 15638338
(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
2,3-bis(furan-2-yl)propanoic acid
CID 151762874
2-(2-methylpropyl)furan;propanoic acid
CID 158583493
(2S)-2-(furan-2-ylmethyl)butanoic acid
CID 38989143
4-(furan-2-yl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 83182874

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate?
The IUPAC name of 2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate (CID 3362643) is 2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate.
What is the SMILES notation for 2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate?
The canonical SMILES for 2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate is CN(C)CP(=O)([O-])C(Cc1ccco1)C(=O)[O-].
What is the InChIKey of 2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate?
The InChIKey is IVDNRJXRPBCLTL-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16NO5P/c1-11(2)7-17(14,15)9(10(12)13)6-8-4-3-5-16-8/h3-5,9H,6-7H2,1-2H3,(H,12,13)(H,14,15)/p-2.
What are the key properties of 2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate?
2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate has a molecular weight of 259.20 g/mol, XLogP of -0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate is sourced from PubChem (CID 3362643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).