trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C28H37ClN2O5 — CID 164522310

About trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 164522310) has the molecular formula C28H37ClN2O5 and a molecular weight of 517.07 g/mol. Its IUPAC name is trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 164522310
• Molecular Formula: C28H37ClN2O5
• Molecular Weight: 517.07 g/mol
• Exact Mass: 516.24
• IUPAC Name: trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: CCCN(C)C(=O)OCc1cc(Cl)ccc1-c1ccc(O[C@H]2CCC[C@H](C(=O)OC(C)C)C2)c(C)n1
• InChI: InChI=1S/C28H37ClN2O5/c1-6-14-31(5)28(33)34-17-21-15-22(29)10-11-24(21)25-12-13-26(19(4)30-25)36-23-9-7-8-20(16-23)27(32)35-18(2)3/h10-13,15,18,20,23H,6-9,14,16-17H2,1-5H3/t20-,23-/m0/s1
• InChIKey: YQEFXDUDSHIFJU-REWPJTCUSA-N
• XLogP: 6.58
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.07
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 164522310) is trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is CCCN(C)C(=O)OCc1cc(Cl)ccc1-c1ccc(O[C@H]2CCC[C@H](C(=O)OC(C)C)C2)c(C)n1.

What is the InChIKey of trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is YQEFXDUDSHIFJU-REWPJTCUSA-N. The full InChI is InChI=1S/C28H37ClN2O5/c1-6-14-31(5)28(33)34-17-21-15-22(29)10-11-24(21)25-12-13-26(19(4)30-25)36-23-9-7-8-20(16-23)27(32)35-18(2)3/h10-13,15,18,20,23H,6-9,14,16-17H2,1-5H3/t20-,23-/m0/s1.

What are the key properties of trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 517.07 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-propan-2-yl (1S,3S)-3-[[6-[4-chloro-2-[[methyl(propyl)carbamoyl]oxymethyl]phenyl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 164522310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).