tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate

C24H38FNO3 — CID 67762383

IUPACtert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate
SMILESC[C@H](Cc1ccc(F)cc1)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38FNO3/c1-17(14-19-10-12-20(25)13-11-19)15-22(27)21(16-18-8-6-5-7-9-18)26-23(28)29-24(2,3)4/h10-13,17-18,21-22,27H,5-9,14-16H2,1-4H3,(H,26,28)/t17-,21+,22+/m1/s1
InChIKeyMWJKYKJTNSAZGX-WTNAPCKOSA-N
MW407.57 g/mol
LogP5.62
Rot. Bonds8

About tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate (PubChem CID 67762383) has the molecular formula C24H38FNO3 and a molecular weight of 407.57 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate
PubChem CID67762383
Molecular FormulaC24H38FNO3
Molecular Weight407.57 g/mol
Exact Mass407.28
IUPAC Nametert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate
SMILESC[C@H](Cc1ccc(F)cc1)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38FNO3/c1-17(14-19-10-12-20(25)13-11-19)15-22(27)21(16-18-8-6-5-7-9-18)26-23(28)29-24(2,3)4/h10-13,17-18,21-22,27H,5-9,14-16H2,1-4H3,(H,26,28)/t17-,21+,22+/m1/s1
InChIKeyMWJKYKJTNSAZGX-WTNAPCKOSA-N
XLogP5.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.57
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate (CID 67762383) is tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate is C[C@H](Cc1ccc(F)cc1)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate?
The InChIKey is MWJKYKJTNSAZGX-WTNAPCKOSA-N. The full InChI is InChI=1S/C24H38FNO3/c1-17(14-19-10-12-20(25)13-11-19)15-22(27)21(16-18-8-6-5-7-9-18)26-23(28)29-24(2,3)4/h10-13,17-18,21-22,27H,5-9,14-16H2,1-4H3,(H,26,28)/t17-,21+,22+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate has a molecular weight of 407.57 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-6-(4-fluorophenyl)-3-hydroxy-5-methylhexan-2-yl]carbamate is sourced from PubChem (CID 67762383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).