trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C23H31N3O6 — CID 155180705

IUPACtrans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCCN(C)C(=O)OCc1c(C)noc1-c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)cn1
InChIInChI=1S/C23H31N3O6/c1-4-5-11-26(3)23(29)30-14-19-15(2)25-32-21(19)20-10-9-18(13-24-20)31-17-8-6-7-16(12-17)22(27)28/h9-10,13,16-17H,4-8,11-12,14H2,1-3H3,(H,27,28)/t16-,17-/m0/s1
InChIKeyLZEYFXSRYGODFX-IRXDYDNUSA-N
MW445.52 g/mol
LogP4.44
Rot. Bonds9

About trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155180705) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155180705
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Nametrans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCCN(C)C(=O)OCc1c(C)noc1-c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)cn1
InChIInChI=1S/C23H31N3O6/c1-4-5-11-26(3)23(29)30-14-19-15(2)25-32-21(19)20-10-9-18(13-24-20)31-17-8-6-7-16(12-17)22(27)28/h9-10,13,16-17H,4-8,11-12,14H2,1-3H3,(H,27,28)/t16-,17-/m0/s1
InChIKeyLZEYFXSRYGODFX-IRXDYDNUSA-N
XLogP4.44
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155180705) is trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCCN(C)C(=O)OCc1c(C)noc1-c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)cn1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is LZEYFXSRYGODFX-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-4-5-11-26(3)23(29)30-14-19-15(2)25-32-21(19)20-10-9-18(13-24-20)31-17-8-6-7-16(12-17)22(27)28/h9-10,13,16-17H,4-8,11-12,14H2,1-3H3,(H,27,28)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155180705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).