methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate

C12H21N3O2 — CID 112543520

IUPACmethyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate
SMILESCOC(=O)NC1CC(C(C)C)CN(CC#N)C1
InChIInChI=1S/C12H21N3O2/c1-9(2)10-6-11(14-12(16)17-3)8-15(7-10)5-4-13/h9-11H,5-8H2,1-3H3,(H,14,16)
InChIKeyCHCDTMBXNNPYJU-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.21
Rot. Bonds3

About methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate

methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate (PubChem CID 112543520) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate
PubChem CID112543520
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate
SMILESCOC(=O)NC1CC(C(C)C)CN(CC#N)C1
InChIInChI=1S/C12H21N3O2/c1-9(2)10-6-11(14-12(16)17-3)8-15(7-10)5-4-13/h9-11H,5-8H2,1-3H3,(H,14,16)
InChIKeyCHCDTMBXNNPYJU-UHFFFAOYSA-N
XLogP1.21
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]-2-methylpropanamide
CID 112542922
methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate
CID 112543535
tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate
CID 112544813
methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate
CID 112543529
3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid
CID 112543531
methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
CID 112543541
methyl N-(1-methyl-5-propan-2-ylpiperidin-3-yl)carbamate
CID 112542976
2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile
CID 83996109
methyl 3-(methoxycarbonylamino)-5-propan-2-ylpiperidine-1-carboxylate
CID 112543141
ethyl N-[1-(cyclopropylmethyl)-5-propan-2-ylpiperidin-3-yl]carbamate
CID 112544052
1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid
CID 112544166
methyl 3-[3-(ethoxycarbonylamino)-5-propan-2-ylpiperidin-1-yl]propanoate
CID 112544128

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate (CID 112543520) is methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate is COC(=O)NC1CC(C(C)C)CN(CC#N)C1.
What is the InChIKey of methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate?
The InChIKey is CHCDTMBXNNPYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(2)10-6-11(14-12(16)17-3)8-15(7-10)5-4-13/h9-11H,5-8H2,1-3H3,(H,14,16).
What are the key properties of methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate?
methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate has a molecular weight of 239.32 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate is sourced from PubChem (CID 112543520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).