1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid

C11H17N3O4 — CID 112544166

IUPAC1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESCCOC(=O)NC1CC(C(=O)O)CN(CC#N)C1
InChIInChI=1S/C11H17N3O4/c1-2-18-11(17)13-9-5-8(10(15)16)6-14(7-9)4-3-12/h8-9H,2,4-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyAATGKQSRTWRARH-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.03
Rot. Bonds4

About 1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid

1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid (PubChem CID 112544166) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid
PubChem CID112544166
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESCCOC(=O)NC1CC(C(=O)O)CN(CC#N)C1
InChIInChI=1S/C11H17N3O4/c1-2-18-11(17)13-9-5-8(10(15)16)6-14(7-9)4-3-12/h8-9H,2,4-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyAATGKQSRTWRARH-UHFFFAOYSA-N
XLogP0.03
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.03
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

methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate
CID 112544170
1-(cyclopentylmethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid
CID 112544111
ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
CID 112544182
methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate
CID 112545120
1-(cyanomethyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid
CID 83992653
benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545113
3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid
CID 112543531
methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate
CID 112543535
1-(2-aminoethyl)-5-(methoxycarbonylamino)piperidine-3-carboxylic acid
CID 112543589
methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate
CID 112543520
1-(1-cyclopropylpropyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid
CID 112544082
methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate
CID 112543529

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid (CID 112544166) is 1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid is CCOC(=O)NC1CC(C(=O)O)CN(CC#N)C1.
What is the InChIKey of 1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid?
The InChIKey is AATGKQSRTWRARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-2-18-11(17)13-9-5-8(10(15)16)6-14(7-9)4-3-12/h8-9H,2,4-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid?
1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 112544166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).