tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate

C19H27F2NO4 — CID 146414586

IUPACtert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(c2ccccc2F)COC(C(C)(C)F)[C@H]1CO
InChIInChI=1S/C19H27F2NO4/c1-17(2,3)26-16(24)22-19(12-8-6-7-9-14(12)20)11-25-15(13(19)10-23)18(4,5)21/h6-9,13,15,23H,10-11H2,1-5H3,(H,22,24)/t13-,15?,19-/m1/s1
InChIKeyBBYSJFQEQVTTHC-LGRPBYAZSA-N
MW371.42 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate

tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate (PubChem CID 146414586) has the molecular formula C19H27F2NO4 and a molecular weight of 371.42 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
PubChem CID146414586
Molecular FormulaC19H27F2NO4
Molecular Weight371.42 g/mol
Exact Mass371.19
IUPAC Nametert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(c2ccccc2F)COC(C(C)(C)F)[C@H]1CO
InChIInChI=1S/C19H27F2NO4/c1-17(2,3)26-16(24)22-19(12-8-6-7-9-14(12)20)11-25-15(13(19)10-23)18(4,5)21/h6-9,13,15,23H,10-11H2,1-5H3,(H,22,24)/t13-,15?,19-/m1/s1
InChIKeyBBYSJFQEQVTTHC-LGRPBYAZSA-N
XLogP3.30
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate (CID 146414586) is tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(c2ccccc2F)COC(C(C)(C)F)[C@H]1CO.
What is the InChIKey of tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate?
The InChIKey is BBYSJFQEQVTTHC-LGRPBYAZSA-N. The full InChI is InChI=1S/C19H27F2NO4/c1-17(2,3)26-16(24)22-19(12-8-6-7-9-14(12)20)11-25-15(13(19)10-23)18(4,5)21/h6-9,13,15,23H,10-11H2,1-5H3,(H,22,24)/t13-,15?,19-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate?
tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate has a molecular weight of 371.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate is sourced from PubChem (CID 146414586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).