tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate

C23H28FNO3 — CID 67166103

IUPACtert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(CCO)cc1)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H28FNO3/c1-23(2,3)28-22(27)25(15-17-6-4-16(5-7-17)12-13-26)21-14-20(21)18-8-10-19(24)11-9-18/h4-11,20-21,26H,12-15H2,1-3H3/t20-,21+/m0/s1
InChIKeyFFARCAHLLOCEID-LEWJYISDSA-N
MW385.48 g/mol
LogP4.65
Rot. Bonds6

About tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate

tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate (PubChem CID 67166103) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate
PubChem CID67166103
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Nametert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(CCO)cc1)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H28FNO3/c1-23(2,3)28-22(27)25(15-17-6-4-16(5-7-17)12-13-26)21-14-20(21)18-8-10-19(24)11-9-18/h4-11,20-21,26H,12-15H2,1-3H3/t20-,21+/m0/s1
InChIKeyFFARCAHLLOCEID-LEWJYISDSA-N
XLogP4.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate (CID 67166103) is tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(CCO)cc1)[C@@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate?
The InChIKey is FFARCAHLLOCEID-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-23(2,3)28-22(27)25(15-17-6-4-16(5-7-17)12-13-26)21-14-20(21)18-8-10-19(24)11-9-18/h4-11,20-21,26H,12-15H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate?
tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate has a molecular weight of 385.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 67166103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).