tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate

C21H33FN2O5 — CID 66700385

IUPACtert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
SMILESCCOC(CN(C(=O)OC(C)(C)C)c1ccc(N2CCOCC2)c(F)c1)OCC
InChIInChI=1S/C21H33FN2O5/c1-6-27-19(28-7-2)15-24(20(25)29-21(3,4)5)16-8-9-18(17(22)14-16)23-10-12-26-13-11-23/h8-9,14,19H,6-7,10-13,15H2,1-5H3
InChIKeyMTXYKFAZIVZFBO-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.80
Rot. Bonds8

About tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate

tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate (PubChem CID 66700385) has the molecular formula C21H33FN2O5 and a molecular weight of 412.50 g/mol. Its IUPAC name is tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
PubChem CID66700385
Molecular FormulaC21H33FN2O5
Molecular Weight412.50 g/mol
Exact Mass412.24
IUPAC Nametert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
SMILESCCOC(CN(C(=O)OC(C)(C)C)c1ccc(N2CCOCC2)c(F)c1)OCC
InChIInChI=1S/C21H33FN2O5/c1-6-27-19(28-7-2)15-24(20(25)29-21(3,4)5)16-8-9-18(17(22)14-16)23-10-12-26-13-11-23/h8-9,14,19H,6-7,10-13,15H2,1-5H3
InChIKeyMTXYKFAZIVZFBO-UHFFFAOYSA-N
XLogP3.80
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate (CID 66700385) is tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate is CCOC(CN(C(=O)OC(C)(C)C)c1ccc(N2CCOCC2)c(F)c1)OCC.
What is the InChIKey of tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?
The InChIKey is MTXYKFAZIVZFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN2O5/c1-6-27-19(28-7-2)15-24(20(25)29-21(3,4)5)16-8-9-18(17(22)14-16)23-10-12-26-13-11-23/h8-9,14,19H,6-7,10-13,15H2,1-5H3.
What are the key properties of tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?
tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate has a molecular weight of 412.50 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate is sourced from PubChem (CID 66700385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).