methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate

C13H21N3O2 — CID 83991965

IUPACmethyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate
SMILESCOC(=O)CC1CC(NC2CC2)CN(CC#N)C1
InChIInChI=1S/C13H21N3O2/c1-18-13(17)7-10-6-12(15-11-2-3-11)9-16(8-10)5-4-14/h10-12,15H,2-3,5-9H2,1H3
InChIKeyKGDPJFCOIVAYNE-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.52
Rot. Bonds5

About methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate

methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate (PubChem CID 83991965) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate
PubChem CID83991965
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate
SMILESCOC(=O)CC1CC(NC2CC2)CN(CC#N)C1
InChIInChI=1S/C13H21N3O2/c1-18-13(17)7-10-6-12(15-11-2-3-11)9-16(8-10)5-4-14/h10-12,15H,2-3,5-9H2,1H3
InChIKeyKGDPJFCOIVAYNE-UHFFFAOYSA-N
XLogP0.52
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.52
H-Bond Donors ≤ 51
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-(methoxycarbonylamino)piperidin-3-yl]acetate
CID 112543529
methyl 2-[1-(2-amino-2-oxoethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate
CID 83991990
methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate
CID 112544170
methyl 2-[1-(2-amino-2-oxoethyl)-5-(cyclohexylamino)piperidin-3-yl]acetate
CID 83999600
ethyl 2-[5-(cyclopropylamino)-1-propylpiperidin-3-yl]acetate
CID 83991501
methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate
CID 83993354
methyl 2-[1-ethyl-5-(ethylamino)piperidin-3-yl]acetate
CID 83990197
methyl 2-[1-(cyclopropylmethyl)-5-(ethylamino)piperidin-3-yl]acetate
CID 83990573
methyl 2-[5-(cyclobutylmethylamino)-1-ethylpiperidin-3-yl]acetate
CID 83996950
3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid
CID 112543531
methyl 2-[1-ethyl-5-(2-methylpropylamino)piperidin-3-yl]acetate
CID 83994184
5-(cyclopropylamino)-1-(2-methoxy-2-oxoethyl)piperidine-3-carboxylic acid
CID 83991941

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate (CID 83991965) is methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate is COC(=O)CC1CC(NC2CC2)CN(CC#N)C1.
What is the InChIKey of methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate?
The InChIKey is KGDPJFCOIVAYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-18-13(17)7-10-6-12(15-11-2-3-11)9-16(8-10)5-4-14/h10-12,15H,2-3,5-9H2,1H3.
What are the key properties of methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate?
methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate has a molecular weight of 251.33 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate is sourced from PubChem (CID 83991965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).