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

C24H31N3O6 — CID 155009485

IUPACtrans-(1S,3S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1COC(=O)N(C)C1CCCC1
InChIInChI=1S/C24H31N3O6/c1-15-20(14-31-24(30)27(2)17-7-3-4-8-17)22(33-26-15)21-11-10-19(13-25-21)32-18-9-5-6-16(12-18)23(28)29/h10-11,13,16-18H,3-9,12,14H2,1-2H3,(H,28,29)/t16-,18-/m0/s1
InChIKeyRNZZRBRHPNUFAG-WMZOPIPTSA-N
MW457.53 g/mol
LogP4.58
Rot. Bonds7

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

trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155009485) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(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-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155009485
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Nametrans-(1S,3S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1COC(=O)N(C)C1CCCC1
InChIInChI=1S/C24H31N3O6/c1-15-20(14-31-24(30)27(2)17-7-3-4-8-17)22(33-26-15)21-11-10-19(13-25-21)32-18-9-5-6-16(12-18)23(28)29/h10-11,13,16-18H,3-9,12,14H2,1-2H3,(H,28,29)/t16-,18-/m0/s1
InChIKeyRNZZRBRHPNUFAG-WMZOPIPTSA-N
XLogP4.58
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(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-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155009485) is trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(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-[[cyclopentyl(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-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1COC(=O)N(C)C1CCCC1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is RNZZRBRHPNUFAG-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-15-20(14-31-24(30)27(2)17-7-3-4-8-17)22(33-26-15)21-11-10-19(13-25-21)32-18-9-5-6-16(12-18)23(28)29/h10-11,13,16-18H,3-9,12,14H2,1-2H3,(H,28,29)/t16-,18-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 4.58, 7 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-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155009485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).