3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid

C12H19N3O4 — CID 112543531

IUPAC3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid
SMILESCOC(=O)NC1CC(CCC(=O)O)CN(CC#N)C1
InChIInChI=1S/C12H19N3O4/c1-19-12(18)14-10-6-9(2-3-11(16)17)7-15(8-10)5-4-13/h9-10H,2-3,5-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyQHHABXRJAZXAIK-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.42
Rot. Bonds5

About 3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid

3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid (PubChem CID 112543531) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid
PubChem CID112543531
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid
SMILESCOC(=O)NC1CC(CCC(=O)O)CN(CC#N)C1
InChIInChI=1S/C12H19N3O4/c1-19-12(18)14-10-6-9(2-3-11(16)17)7-15(8-10)5-4-13/h9-10H,2-3,5-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyQHHABXRJAZXAIK-UHFFFAOYSA-N
XLogP0.42
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(methoxycarbonylamino)-1-propylpiperidin-3-yl]propanoic acid
CID 112543061
methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate
CID 112543529
3-[1-carbamoyl-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid
CID 112543175
methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate
CID 112543520
2-[3-(methoxycarbonylamino)-5-propylpiperidin-1-yl]acetic acid
CID 112543490
methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate
CID 112543535
methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate
CID 112544170
methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate
CID 83993354
3-[5-(ethoxycarbonylamino)-1-(2-methylpropyl)piperidin-3-yl]propanoic acid
CID 112543723
methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
CID 112543541
1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid
CID 112544166
benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545113

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid (CID 112543531) is 3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid is COC(=O)NC1CC(CCC(=O)O)CN(CC#N)C1.
What is the InChIKey of 3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid?
The InChIKey is QHHABXRJAZXAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-19-12(18)14-10-6-9(2-3-11(16)17)7-15(8-10)5-4-13/h9-10H,2-3,5-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid?
3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 112543531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).