tert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate

C23H27ClFNO4 — CID 171831534

IUPACtert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cc2ccc(-c3ccc(CO)cc3F)c(Cl)c2)C1
InChIInChI=1S/C23H27ClFNO4/c1-23(2,3)30-22(28)26-8-9-29-17(13-26)10-15-4-6-18(20(24)11-15)19-7-5-16(14-27)12-21(19)25/h4-7,11-12,17,27H,8-10,13-14H2,1-3H3
InChIKeyCUICRFCPILCFRW-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate (PubChem CID 171831534) has the molecular formula C23H27ClFNO4 and a molecular weight of 435.92 g/mol. Its IUPAC name is tert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate
PubChem CID171831534
Molecular FormulaC23H27ClFNO4
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC Nametert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cc2ccc(-c3ccc(CO)cc3F)c(Cl)c2)C1
InChIInChI=1S/C23H27ClFNO4/c1-23(2,3)30-22(28)26-8-9-29-17(13-26)10-15-4-6-18(20(24)11-15)19-7-5-16(14-27)12-21(19)25/h4-7,11-12,17,27H,8-10,13-14H2,1-3H3
InChIKeyCUICRFCPILCFRW-UHFFFAOYSA-N
XLogP4.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate (CID 171831534) is tert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(Cc2ccc(-c3ccc(CO)cc3F)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate?
The InChIKey is CUICRFCPILCFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO4/c1-23(2,3)30-22(28)26-8-9-29-17(13-26)10-15-4-6-18(20(24)11-15)19-7-5-16(14-27)12-21(19)25/h4-7,11-12,17,27H,8-10,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate has a molecular weight of 435.92 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-chloro-4-[2-fluoro-4-(hydroxymethyl)phenyl]phenyl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 171831534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).