methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate

C12H21N3O3 — CID 112543535

IUPACmethyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate
SMILESCCC(O)C1CC(NC(=O)OC)CN(CC#N)C1
InChIInChI=1S/C12H21N3O3/c1-3-11(16)9-6-10(14-12(17)18-2)8-15(7-9)5-4-13/h9-11,16H,3,5-8H2,1-2H3,(H,14,17)
InChIKeyLVTAYRYABIXMRX-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.33
Rot. Bonds4

About methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate

methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate (PubChem CID 112543535) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate
PubChem CID112543535
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Namemethyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate
SMILESCCC(O)C1CC(NC(=O)OC)CN(CC#N)C1
InChIInChI=1S/C12H21N3O3/c1-3-11(16)9-6-10(14-12(17)18-2)8-15(7-9)5-4-13/h9-11,16H,3,5-8H2,1-2H3,(H,14,17)
InChIKeyLVTAYRYABIXMRX-UHFFFAOYSA-N
XLogP0.33
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.33
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 3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate
CID 83992240
Methyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate
CID 83992241
Ethyl 3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate
CID 83992251
Methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidine-1-carboxylate
CID 83992933
Methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxypropyl)piperidine-1-carboxylate
CID 83992934
Ethyl 3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidine-1-carboxylate
CID 83992944
tert-butyl N-[4-(2-hydroxyethyl)piperidin-3-yl]carbamate
CID 18771307
3-(Hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67130204
Tert-butyl (5-(hydroxymethyl)piperidin-3-yl)carbamate
CID 67130232
3-[1-Hydroxy-2-methyl-3-(2-methylpropylamino)propyl]piperidine-1-carboxylic acid
CID 68849067
3-[1-Hydroxy-4-(2-methylpropylamino)butyl]piperidine-1-carboxylic acid
CID 68849549
tert-butyl N-[(3S,4S)-4-(2-hydroxyethyl)piperidin-3-yl]carbamate
CID 86587100

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate (CID 112543535) is methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate is CCC(O)C1CC(NC(=O)OC)CN(CC#N)C1.
What is the InChIKey of methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate?
The InChIKey is LVTAYRYABIXMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-3-11(16)9-6-10(14-12(17)18-2)8-15(7-9)5-4-13/h9-11,16H,3,5-8H2,1-2H3,(H,14,17).
What are the key properties of methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate?
methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 112543535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).