[chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate

C19H20ClFNO5P — CID 87294571

IUPAC[chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate
SMILESO=C(OP(=O)(Cl)Oc1ccc(F)cc1)C1(NOCc2ccccc2)CCCC1
InChIInChI=1S/C19H20ClFNO5P/c20-28(24,26-17-10-8-16(21)9-11-17)27-18(23)19(12-4-5-13-19)22-25-14-15-6-2-1-3-7-15/h1-3,6-11,22H,4-5,12-14H2
InChIKeyJSYMSJBHQGKSDZ-UHFFFAOYSA-N
MW427.80 g/mol
LogP5.13
Rot. Bonds8

About [chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate

[chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate (PubChem CID 87294571) has the molecular formula C19H20ClFNO5P and a molecular weight of 427.80 g/mol. Its IUPAC name is [chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate
PubChem CID87294571
Molecular FormulaC19H20ClFNO5P
Molecular Weight427.80 g/mol
Exact Mass427.08
IUPAC Name[chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate
SMILESO=C(OP(=O)(Cl)Oc1ccc(F)cc1)C1(NOCc2ccccc2)CCCC1
InChIInChI=1S/C19H20ClFNO5P/c20-28(24,26-17-10-8-16(21)9-11-17)27-18(23)19(12-4-5-13-19)22-25-14-15-6-2-1-3-7-15/h1-3,6-11,22H,4-5,12-14H2
InChIKeyJSYMSJBHQGKSDZ-UHFFFAOYSA-N
XLogP5.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.80
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate?
The IUPAC name of [chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate (CID 87294571) is [chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate.
What is the SMILES notation for [chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate?
The canonical SMILES for [chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate is O=C(OP(=O)(Cl)Oc1ccc(F)cc1)C1(NOCc2ccccc2)CCCC1.
What is the InChIKey of [chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate?
The InChIKey is JSYMSJBHQGKSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFNO5P/c20-28(24,26-17-10-8-16(21)9-11-17)27-18(23)19(12-4-5-13-19)22-25-14-15-6-2-1-3-7-15/h1-3,6-11,22H,4-5,12-14H2.
What are the key properties of [chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate?
[chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate has a molecular weight of 427.80 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-(4-fluorophenoxy)phosphoryl] 1-(phenylmethoxyamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 87294571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).