formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid

C20H26N2O5 — CID 171711998

IUPACformic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCC(C)c1cc(CN2CCC(Cc3ccc(C(=O)O)cc3)C2)no1.O=CO
InChIInChI=1S/C19H24N2O3.CH2O2/c1-13(2)18-10-17(20-24-18)12-21-8-7-15(11-21)9-14-3-5-16(6-4-14)19(22)23;2-1-3/h3-6,10,13,15H,7-9,11-12H2,1-2H3,(H,22,23);1H,(H,2,3)
InChIKeyNFRDNYCLZMNRGI-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.26
Rot. Bonds6

About formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid

formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 171711998) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Nameformic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID171711998
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Nameformic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESCC(C)c1cc(CN2CCC(Cc3ccc(C(=O)O)cc3)C2)no1.O=CO
InChIInChI=1S/C19H24N2O3.CH2O2/c1-13(2)18-10-17(20-24-18)12-21-8-7-15(11-21)9-14-3-5-16(6-4-14)19(22)23;2-1-3/h3-6,10,13,15H,7-9,11-12H2,1-2H3,(H,22,23);1H,(H,2,3)
InChIKeyNFRDNYCLZMNRGI-UHFFFAOYSA-N
XLogP3.26
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]phenol
CID 166615099
4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619
4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884033
4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95861526
4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95866884
2-[5,5-difluoro-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]azepan-4-yl]acetic acid
CID 166291496
4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95876961
4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid
CID 171710230
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 106836390
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
N-[(3S)-1-benzylpyrrolidin-3-yl]-N-methyl-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 124861348
1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 138045802

Frequently Asked Questions

What is the IUPAC name of formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 171711998) is formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid is CC(C)c1cc(CN2CCC(Cc3ccc(C(=O)O)cc3)C2)no1.O=CO.
What is the InChIKey of formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is NFRDNYCLZMNRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3.CH2O2/c1-13(2)18-10-17(20-24-18)12-21-8-7-15(11-21)9-14-3-5-16(6-4-14)19(22)23;2-1-3/h3-6,10,13,15H,7-9,11-12H2,1-2H3,(H,22,23);1H,(H,2,3).
What are the key properties of formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid?
formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 374.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 171711998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).