2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid

C18H24N4O3 — CID 164885967

IUPAC2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2=NO[C@H](CN3CCC(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C18H24N4O3/c19-18(20)14-3-1-13(2-4-14)16-10-15(25-21-16)11-22-7-5-12(6-8-22)9-17(23)24/h1-4,12,15H,5-11H2,(H3,19,20)(H,23,24)/t15-/m0/s1
InChIKeyDSCOBQPYUCWBKA-HNNXBMFYSA-N
MW344.41 g/mol
LogP1.65
Rot. Bonds6

About 2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid

2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 164885967) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID164885967
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2=NO[C@H](CN3CCC(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C18H24N4O3/c19-18(20)14-3-1-13(2-4-14)16-10-15(25-21-16)11-22-7-5-12(6-8-22)9-17(23)24/h1-4,12,15H,5-11H2,(H3,19,20)(H,23,24)/t15-/m0/s1
InChIKeyDSCOBQPYUCWBKA-HNNXBMFYSA-N
XLogP1.65
TPSA112.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-piperidin-2-yl)-acetic acid; TFA
CID 10384651
1-[2-[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 44359534
1-[2-[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]-4-oxopiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 44359615
1-[2-[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 44359629
(2R)-1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 44359545
2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 164885961
1-[2-[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidine-2-carboxylic acid
CID 49824214
2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
CID 164664429
(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
CID 164885956
1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-piperidine-3-carboxylic acid; TFA
CID 44359535
(R)-1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-piperidine-2-carboxylic acid; TFA
CID 44359546
1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-4-oxo-piperidine-3-carboxylic acid; TFA
CID 44359616

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid (CID 164885967) is 2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(C2=NO[C@H](CN3CCC(CC(=O)O)CC3)C2)cc1.
What is the InChIKey of 2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is DSCOBQPYUCWBKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O3/c19-18(20)14-3-1-13(2-4-14)16-10-15(25-21-16)11-22-7-5-12(6-8-22)9-17(23)24/h1-4,12,15H,5-11H2,(H3,19,20)(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 344.41 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 164885967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).