ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

C22H35N2O9P — CID 69021348

IUPACethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.CCOP(=O)(O)O
InChIInChI=1S/C20H28N2O5.C2H7O4P/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;1-2-6-7(3,4)5/h5-9H,4,10-15H2,1-3H3;2H2,1H3,(H2,3,4,5)
InChIKeyBGMDPAWMTPWPED-UHFFFAOYSA-N
MW502.50 g/mol
LogP2.12
Rot. Bonds9

About ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 69021348) has the molecular formula C22H35N2O9P and a molecular weight of 502.50 g/mol. Its IUPAC name is ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID69021348
Molecular FormulaC22H35N2O9P
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Nameethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.CCOP(=O)(O)O
InChIInChI=1S/C20H28N2O5.C2H7O4P/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;1-2-6-7(3,4)5/h5-9H,4,10-15H2,1-3H3;2H2,1H3,(H2,3,4,5)
InChIKeyBGMDPAWMTPWPED-UHFFFAOYSA-N
XLogP2.12
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 69021348) is ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.CCOP(=O)(O)O.
What is the InChIKey of ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is BGMDPAWMTPWPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5.C2H7O4P/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;1-2-6-7(3,4)5/h5-9H,4,10-15H2,1-3H3;2H2,1H3,(H2,3,4,5).
What are the key properties of ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 502.50 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 69021348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).