tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate

C25H33ClFNO4 — CID 130194060

IUPACtert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate
SMILESCCC(CO)(CO)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33ClFNO4/c1-5-25(15-29,16-30)14-20(28-23(31)32-24(2,3)4)12-17-6-8-18(9-7-17)21-13-19(26)10-11-22(21)27/h6-11,13,20,29-30H,5,12,14-16H2,1-4H3,(H,28,31)/t20-/m1/s1
InChIKeyNYLVVHYZLBEIFE-HXUWFJFHSA-N
MW465.99 g/mol
LogP5.35
Rot. Bonds9

About tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate (PubChem CID 130194060) has the molecular formula C25H33ClFNO4 and a molecular weight of 465.99 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate
PubChem CID130194060
Molecular FormulaC25H33ClFNO4
Molecular Weight465.99 g/mol
Exact Mass465.21
IUPAC Nametert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate
SMILESCCC(CO)(CO)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33ClFNO4/c1-5-25(15-29,16-30)14-20(28-23(31)32-24(2,3)4)12-17-6-8-18(9-7-17)21-13-19(26)10-11-22(21)27/h6-11,13,20,29-30H,5,12,14-16H2,1-4H3,(H,28,31)/t20-/m1/s1
InChIKeyNYLVVHYZLBEIFE-HXUWFJFHSA-N
XLogP5.35
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate (CID 130194060) is tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate is CCC(CO)(CO)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate?
The InChIKey is NYLVVHYZLBEIFE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33ClFNO4/c1-5-25(15-29,16-30)14-20(28-23(31)32-24(2,3)4)12-17-6-8-18(9-7-17)21-13-19(26)10-11-22(21)27/h6-11,13,20,29-30H,5,12,14-16H2,1-4H3,(H,28,31)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate has a molecular weight of 465.99 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4,4-bis(hydroxymethyl)hexan-2-yl]carbamate is sourced from PubChem (CID 130194060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).