2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C17H26N2O5 — CID 169000448

IUPAC2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cc(OC[C@@H]2CCC3(CO)CCCN23)no1
InChIInChI=1S/C17H26N2O5/c1-11(2)15(16(21)22)13-8-14(18-24-13)23-9-12-4-6-17(10-20)5-3-7-19(12)17/h8,11-12,15,20H,3-7,9-10H2,1-2H3,(H,21,22)/t12-,15?,17?/m0/s1
InChIKeyFIONAEFFMGECBQ-VWDMACCTSA-N
MW338.40 g/mol
LogP1.87
Rot. Bonds7

About 2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 169000448) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
PubChem CID169000448
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cc(OC[C@@H]2CCC3(CO)CCCN23)no1
InChIInChI=1S/C17H26N2O5/c1-11(2)15(16(21)22)13-8-14(18-24-13)23-9-12-4-6-17(10-20)5-3-7-19(12)17/h8,11-12,15,20H,3-7,9-10H2,1-2H3,(H,21,22)/t12-,15?,17?/m0/s1
InChIKeyFIONAEFFMGECBQ-VWDMACCTSA-N
XLogP1.87
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169315432
2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 169000455
2-[3-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 166535479
2-[3-[[8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 168999494
[(3S,8S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 156598778
(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170421744
2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 168896572
[(8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 167381124
[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 175977298
[(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 170367508
tert-butyl 3-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]azetidine-1-carboxylate
CID 169000411
2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal
CID 170047241

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 169000448) is 2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cc(OC[C@@H]2CCC3(CO)CCCN23)no1.
What is the InChIKey of 2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The InChIKey is FIONAEFFMGECBQ-VWDMACCTSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-11(2)15(16(21)22)13-8-14(18-24-13)23-9-12-4-6-17(10-20)5-3-7-19(12)17/h8,11-12,15,20H,3-7,9-10H2,1-2H3,(H,21,22)/t12-,15?,17?/m0/s1.
What are the key properties of 2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 338.40 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 169000448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).