trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid

C24H32N2O6 — CID 162769179

IUPACtrans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CC[C@H](C(=O)O)C3)cc2)c1COC(=O)N(C)CCC(C)C
InChIInChI=1S/C24H32N2O6/c1-15(2)11-12-26(4)24(29)30-14-21-16(3)25-32-22(21)17-5-8-19(9-6-17)31-20-10-7-18(13-20)23(27)28/h5-6,8-9,15,18,20H,7,10-14H2,1-4H3,(H,27,28)/t18-,20-/m0/s1
InChIKeyIPTJAHFNKWTSLU-ICSRJNTNSA-N
MW444.53 g/mol
LogP4.90
Rot. Bonds9

About trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid

trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid (PubChem CID 162769179) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid
PubChem CID162769179
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Nametrans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CC[C@H](C(=O)O)C3)cc2)c1COC(=O)N(C)CCC(C)C
InChIInChI=1S/C24H32N2O6/c1-15(2)11-12-26(4)24(29)30-14-21-16(3)25-32-22(21)17-5-8-19(9-6-17)31-20-10-7-18(13-20)23(27)28/h5-6,8-9,15,18,20H,7,10-14H2,1-4H3,(H,27,28)/t18-,20-/m0/s1
InChIKeyIPTJAHFNKWTSLU-ICSRJNTNSA-N
XLogP4.90
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid (CID 162769179) is trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CC[C@H](C(=O)O)C3)cc2)c1COC(=O)N(C)CCC(C)C.
What is the InChIKey of trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid?
The InChIKey is IPTJAHFNKWTSLU-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-15(2)11-12-26(4)24(29)30-14-21-16(3)25-32-22(21)17-5-8-19(9-6-17)31-20-10-7-18(13-20)23(27)28/h5-6,8-9,15,18,20H,7,10-14H2,1-4H3,(H,27,28)/t18-,20-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid has a molecular weight of 444.53 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 162769179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).