2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid

C21H26N2O3 — CID 147869363

IUPAC2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CN2CCC(CC[C@H]3C[C@@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C21H26N2O3/c24-21(25)19-14-26-20(22-19)13-23-10-8-15(9-11-23)6-7-17-12-18(17)16-4-2-1-3-5-16/h1-5,14-15,17-18H,6-13H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyHYHRUKPPUSAFEI-ZWKOTPCHSA-N
MW354.45 g/mol
LogP4.17
Rot. Bonds7

About 2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid

2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 147869363) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID147869363
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CN2CCC(CC[C@H]3C[C@@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C21H26N2O3/c24-21(25)19-14-26-20(22-19)13-23-10-8-15(9-11-23)6-7-17-12-18(17)16-4-2-1-3-5-16/h1-5,14-15,17-18H,6-13H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyHYHRUKPPUSAFEI-ZWKOTPCHSA-N
XLogP4.17
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid with MolForge

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Related Compounds

2-(piperidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 68621530
1-[4-[2-[(4-benzylpiperidin-1-yl)methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 46043550
2-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 134696518
[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone
CID 56722454
2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-1,3-oxazole-4-carboxamide
CID 42856210
2-[(4-benzylpiperidin-1-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 42850917
1-benzyl-4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidine
CID 173472767
2-(2,3-dihydroindol-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 82294084
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 178131740
2-[(4-benzylpiperidin-1-yl)methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42850919
2-[[4-[[(5-bromo-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 141439321
2-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 130985561

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid (CID 147869363) is 2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(CN2CCC(CC[C@H]3C[C@@H]3c3ccccc3)CC2)n1.
What is the InChIKey of 2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is HYHRUKPPUSAFEI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-21(25)19-14-26-20(22-19)13-23-10-8-15(9-11-23)6-7-17-12-18(17)16-4-2-1-3-5-16/h1-5,14-15,17-18H,6-13H2,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of 2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(1S,2S)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 147869363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).