tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid

C16H22F3NO4 — CID 66625357

IUPACtert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CO)[C@H](OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H22F3NO4/c1-15(2,3)20(14(22)23)12(9-21)13(16(17,18)19)24-10-11-7-5-4-6-8-11/h4-8,12-13,21H,9-10H2,1-3H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyBFCVFTDGPGEWNB-STQMWFEESA-N
MW349.35 g/mol
LogP3.27
Rot. Bonds6

About tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid

tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid (PubChem CID 66625357) has the molecular formula C16H22F3NO4 and a molecular weight of 349.35 g/mol. Its IUPAC name is tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid
PubChem CID66625357
Molecular FormulaC16H22F3NO4
Molecular Weight349.35 g/mol
Exact Mass349.15
IUPAC Nametert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CO)[C@H](OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H22F3NO4/c1-15(2,3)20(14(22)23)12(9-21)13(16(17,18)19)24-10-11-7-5-4-6-8-11/h4-8,12-13,21H,9-10H2,1-3H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyBFCVFTDGPGEWNB-STQMWFEESA-N
XLogP3.27
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid (CID 66625357) is tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](CO)[C@H](OCc1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid?
The InChIKey is BFCVFTDGPGEWNB-STQMWFEESA-N. The full InChI is InChI=1S/C16H22F3NO4/c1-15(2,3)20(14(22)23)12(9-21)13(16(17,18)19)24-10-11-7-5-4-6-8-11/h4-8,12-13,21H,9-10H2,1-3H3,(H,22,23)/t12-,13-/m0/s1.
What are the key properties of tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid?
tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid has a molecular weight of 349.35 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid is sourced from PubChem (CID 66625357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).