phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate

C17H23N3O4 — CID 88720114

IUPACphenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate
SMILES[H]/N=C(\N)N1CCC(CCC(=O)OC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H23N3O4/c18-16(19)20-10-8-13(9-11-20)6-7-15(21)24-17(22)23-12-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H3,18,19)
InChIKeyCTWFEIXMXCIGOM-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.25
Rot. Bonds5

About phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate

phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate (PubChem CID 88720114) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate.

Molecular Properties

Compound Namephenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate
PubChem CID88720114
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Namephenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate
SMILES[H]/N=C(\N)N1CCC(CCC(=O)OC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H23N3O4/c18-16(19)20-10-8-13(9-11-20)6-7-15(21)24-17(22)23-12-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H3,18,19)
InChIKeyCTWFEIXMXCIGOM-UHFFFAOYSA-N
XLogP2.25
TPSA105.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 70508389
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 70509856
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
phenylmethoxycarbonyl 3-aminopropanoate
CID 174772749
4-(3-amino-3-iminopropyl)piperidine-1-carboximidamide
CID 142657807
[2-(3-oxo-1-phenylprop-1-en-2-yl)phenyl] 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 173425053
(4-cyanophenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 13188154

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate?
The IUPAC name of phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate (CID 88720114) is phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate.
What is the SMILES notation for phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate?
The canonical SMILES for phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate is [H]/N=C(\N)N1CCC(CCC(=O)OC(=O)OCc2ccccc2)CC1.
What is the InChIKey of phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate?
The InChIKey is CTWFEIXMXCIGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c18-16(19)20-10-8-13(9-11-20)6-7-15(21)24-17(22)23-12-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H3,18,19).
What are the key properties of phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate?
phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate has a molecular weight of 333.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate is sourced from PubChem (CID 88720114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).