(Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide

C19H27FN3O5P — CID 130280881

IUPAC(Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide
SMILESCCNP(OCC1CC(C)C(N(C)/C=C\C(=O)NC=O)O1)Oc1ccc(F)cc1
InChIInChI=1S/C19H27FN3O5P/c1-4-22-29(28-16-7-5-15(20)6-8-16)26-12-17-11-14(2)19(27-17)23(3)10-9-18(25)21-13-24/h5-10,13-14,17,19,22H,4,11-12H2,1-3H3,(H,21,24,25)/b10-9-
InChIKeyGIXNCPQCDSENIB-KTKRTIGZSA-N
MW427.41 g/mol
LogP2.53
Rot. Bonds11

About (Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide

(Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide (PubChem CID 130280881) has the molecular formula C19H27FN3O5P and a molecular weight of 427.41 g/mol. Its IUPAC name is (Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide
PubChem CID130280881
Molecular FormulaC19H27FN3O5P
Molecular Weight427.41 g/mol
Exact Mass427.17
IUPAC Name(Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide
SMILESCCNP(OCC1CC(C)C(N(C)/C=C\C(=O)NC=O)O1)Oc1ccc(F)cc1
InChIInChI=1S/C19H27FN3O5P/c1-4-22-29(28-16-7-5-15(20)6-8-16)26-12-17-11-14(2)19(27-17)23(3)10-9-18(25)21-13-24/h5-10,13-14,17,19,22H,4,11-12H2,1-3H3,(H,21,24,25)/b10-9-
InChIKeyGIXNCPQCDSENIB-KTKRTIGZSA-N
XLogP2.53
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
The IUPAC name of (Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide (CID 130280881) is (Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide.
What is the SMILES notation for (Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
The canonical SMILES for (Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide is CCNP(OCC1CC(C)C(N(C)/C=C\C(=O)NC=O)O1)Oc1ccc(F)cc1.
What is the InChIKey of (Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
The InChIKey is GIXNCPQCDSENIB-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H27FN3O5P/c1-4-22-29(28-16-7-5-15(20)6-8-16)26-12-17-11-14(2)19(27-17)23(3)10-9-18(25)21-13-24/h5-10,13-14,17,19,22H,4,11-12H2,1-3H3,(H,21,24,25)/b10-9-.
What are the key properties of (Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
(Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide has a molecular weight of 427.41 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[5-[[ethylamino-(4-fluorophenoxy)phosphanyl]oxymethyl]-3-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide is sourced from PubChem (CID 130280881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).