tert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate

C16H22F3NO4 — CID 11035466

IUPACtert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COCc1ccccc1)[C@@H](O)C(F)(F)F
InChIInChI=1S/C16H22F3NO4/c1-15(2,3)24-14(22)20-12(13(21)16(17,18)19)10-23-9-11-7-5-4-6-8-11/h4-8,12-13,21H,9-10H2,1-3H3,(H,20,22)/t12-,13-/m1/s1
InChIKeyRTBQLKGWBWYVMD-CHWSQXEVSA-N
MW349.35 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate

tert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate (PubChem CID 11035466) has the molecular formula C16H22F3NO4 and a molecular weight of 349.35 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate
PubChem CID11035466
Molecular FormulaC16H22F3NO4
Molecular Weight349.35 g/mol
Exact Mass349.15
IUPAC Nametert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COCc1ccccc1)[C@@H](O)C(F)(F)F
InChIInChI=1S/C16H22F3NO4/c1-15(2,3)24-14(22)20-12(13(21)16(17,18)19)10-23-9-11-7-5-4-6-8-11/h4-8,12-13,21H,9-10H2,1-3H3,(H,20,22)/t12-,13-/m1/s1
InChIKeyRTBQLKGWBWYVMD-CHWSQXEVSA-N
XLogP3.02
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate (CID 11035466) is tert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)[C@@H](O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate?
The InChIKey is RTBQLKGWBWYVMD-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H22F3NO4/c1-15(2,3)24-14(22)20-12(13(21)16(17,18)19)10-23-9-11-7-5-4-6-8-11/h4-8,12-13,21H,9-10H2,1-3H3,(H,20,22)/t12-,13-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate has a molecular weight of 349.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 11035466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).