tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate

C28H43FN2O6 — CID 130185096

About tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate

tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate (PubChem CID 130185096) has the molecular formula C28H43FN2O6 and a molecular weight of 522.66 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate
• PubChem CID: 130185096
• Molecular Formula: C28H43FN2O6
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.31
• IUPAC Name: tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate
• SMILES: CC1CCC(Oc2ccnc(C[C@]3([C@H](CC(C)(C)F)NC(=O)OC(C)(C)C)OC(C)(C)OC3=O)c2)CC1
• InChI: InChI=1S/C28H43FN2O6/c1-18-9-11-20(12-10-18)34-21-13-14-30-19(15-21)16-28(23(32)35-27(7,8)37-28)22(17-26(5,6)29)31-24(33)36-25(2,3)4/h13-15,18,20,22H,9-12,16-17H2,1-8H3,(H,31,33)/t18?,20?,22-,28+/m0/s1
• InChIKey: LIOUKHADTMIMJU-XFHUSNBQSA-N
• XLogP: 5.66
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate (CID 130185096) is tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate is CC1CCC(Oc2ccnc(C[C@]3([C@H](CC(C)(C)F)NC(=O)OC(C)(C)C)OC(C)(C)OC3=O)c2)CC1.

What is the InChIKey of tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate?

The InChIKey is LIOUKHADTMIMJU-XFHUSNBQSA-N. The full InChI is InChI=1S/C28H43FN2O6/c1-18-9-11-20(12-10-18)34-21-13-14-30-19(15-21)16-28(23(32)35-27(7,8)37-28)22(17-26(5,6)29)31-24(33)36-25(2,3)4/h13-15,18,20,22H,9-12,16-17H2,1-8H3,(H,31,33)/t18?,20?,22-,28+/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate?

tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate has a molecular weight of 522.66 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[(4R)-2,2-dimethyl-4-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]-5-oxo-1,3-dioxolan-4-yl]-3-fluoro-3-methylbutyl]carbamate is sourced from PubChem (CID 130185096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).