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

C18H26N4O3 — CID 164664429

IUPAC2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc([C@@H]2C[C@@H](CN3CCC(CC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C18H26N4O3/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/h1-4,12,15-16,21H,5-11H2,(H3,19,20)(H,23,24)/t15-,16-/m0/s1
InChIKeyISWMAWCMFVMJCZ-HOTGVXAUSA-N
MW346.43 g/mol
LogP1.49
Rot. Bonds6

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

2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 164664429) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID164664429
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc([C@@H]2C[C@@H](CN3CCC(CC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C18H26N4O3/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/h1-4,12,15-16,21H,5-11H2,(H3,19,20)(H,23,24)/t15-,16-/m0/s1
InChIKeyISWMAWCMFVMJCZ-HOTGVXAUSA-N
XLogP1.49
TPSA111.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.49
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid (CID 164664429) is 2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid is [H]/N=C(\N)c1ccc([C@@H]2C[C@@H](CN3CCC(CC(=O)O)CC3)ON2)cc1.
What is the InChIKey of 2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is ISWMAWCMFVMJCZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26N4O3/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/h1-4,12,15-16,21H,5-11H2,(H3,19,20)(H,23,24)/t15-,16-/m0/s1.
What are the key properties of 2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 346.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3S,5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 164664429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).