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

C12H19N3O4 — CID 112543529

IUPACmethyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate
SMILESCOC(=O)CC1CC(NC(=O)OC)CN(CC#N)C1
InChIInChI=1S/C12H19N3O4/c1-18-11(16)6-9-5-10(14-12(17)19-2)8-15(7-9)4-3-13/h9-10H,4-8H2,1-2H3,(H,14,17)
InChIKeyMFWKJFVEEDHAQI-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.12
Rot. Bonds4

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

methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate (PubChem CID 112543529) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate
PubChem CID112543529
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namemethyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate
SMILESCOC(=O)CC1CC(NC(=O)OC)CN(CC#N)C1
InChIInChI=1S/C12H19N3O4/c1-18-11(16)6-9-5-10(14-12(17)19-2)8-15(7-9)4-3-13/h9-10H,4-8H2,1-2H3,(H,14,17)
InChIKeyMFWKJFVEEDHAQI-UHFFFAOYSA-N
XLogP0.12
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
methyl 2-[1-(cyanomethyl)-5-(cyclopropylamino)piperidin-3-yl]acetate
CID 83991965
3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid
CID 112543531
methyl 2-[1-(2-aminoethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate
CID 112543593
methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate
CID 112543520
methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate
CID 112543535
methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
CID 112543541
2-[1-(2-amino-2-oxoethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetic acid
CID 112543553
methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate
CID 83993354
N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 112542473
methyl 2-[1-ethyl-5-(ethylamino)piperidin-3-yl]acetate
CID 83990197
benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545113

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate (CID 112543529) is methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate is COC(=O)CC1CC(NC(=O)OC)CN(CC#N)C1.
What is the InChIKey of methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate?
The InChIKey is MFWKJFVEEDHAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-18-11(16)6-9-5-10(14-12(17)19-2)8-15(7-9)4-3-13/h9-10H,4-8H2,1-2H3,(H,14,17).
What are the key properties of methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate?
methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate has a molecular weight of 269.30 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate is sourced from PubChem (CID 112543529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).