tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate

C20H29F3N2O3 — CID 67883016

IUPACtert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C20H29F3N2O3/c1-19(2,3)28-18(27)24-15(12-14-8-5-4-6-9-14)16(26)13-25-11-7-10-17(25)20(21,22)23/h4-6,8-9,15-17,26H,7,10-13H2,1-3H3,(H,24,27)/t15-,16-,17-/m0/s1
InChIKeyIKWQOSKPCJAPKT-ULQDDVLXSA-N
MW402.46 g/mol
LogP3.51
Rot. Bonds6

About tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 67883016) has the molecular formula C20H29F3N2O3 and a molecular weight of 402.46 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID67883016
Molecular FormulaC20H29F3N2O3
Molecular Weight402.46 g/mol
Exact Mass402.21
IUPAC Nametert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C20H29F3N2O3/c1-19(2,3)28-18(27)24-15(12-14-8-5-4-6-9-14)16(26)13-25-11-7-10-17(25)20(21,22)23/h4-6,8-9,15-17,26H,7,10-13H2,1-3H3,(H,24,27)/t15-,16-,17-/m0/s1
InChIKeyIKWQOSKPCJAPKT-ULQDDVLXSA-N
XLogP3.51
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate (CID 67883016) is tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCC[C@H]1C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is IKWQOSKPCJAPKT-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H29F3N2O3/c1-19(2,3)28-18(27)24-15(12-14-8-5-4-6-9-14)16(26)13-25-11-7-10-17(25)20(21,22)23/h4-6,8-9,15-17,26H,7,10-13H2,1-3H3,(H,24,27)/t15-,16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 402.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 67883016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).