tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate

C14H25N3O3 — CID 112544813

IUPACtert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate
SMILESCC(O)C1CC(NC(=O)OC(C)(C)C)CN(CC#N)C1
InChIInChI=1S/C14H25N3O3/c1-10(18)11-7-12(9-17(8-11)6-5-15)16-13(19)20-14(2,3)4/h10-12,18H,6-9H2,1-4H3,(H,16,19)
InChIKeyQSWOSSRKMIQPGC-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.11
Rot. Bonds3

About tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate

tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate (PubChem CID 112544813) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate
PubChem CID112544813
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nametert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate
SMILESCC(O)C1CC(NC(=O)OC(C)(C)C)CN(CC#N)C1
InChIInChI=1S/C14H25N3O3/c1-10(18)11-7-12(9-17(8-11)6-5-15)16-13(19)20-14(2,3)4/h10-12,18H,6-9H2,1-4H3,(H,16,19)
InChIKeyQSWOSSRKMIQPGC-UHFFFAOYSA-N
XLogP1.11
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.11
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 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
N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]-2-methylpropanamide
CID 112542922
2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile
CID 83993356
tert-butyl N-[1-(2-amino-2-oxoethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate
CID 112544837
tert-butyl N-[1-(2-aminoethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate
CID 112544878
ethyl N-[5-(1-hydroxyethyl)-1-(2-methylpropyl)piperidin-3-yl]carbamate
CID 112543725
methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate
CID 112543529
N-[5-(1-hydroxyethyl)-1-(2-methylpropyl)piperidin-3-yl]-2,2-dimethylpropanamide
CID 112542165
3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid
CID 112543531
tert-butyl N-[5-(2-cyclopropyl-2-hydroxyethyl)-1-propylpiperidin-3-yl]carbamate
CID 112544349
methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
CID 112543541

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate (CID 112544813) is tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate is CC(O)C1CC(NC(=O)OC(C)(C)C)CN(CC#N)C1.
What is the InChIKey of tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate?
The InChIKey is QSWOSSRKMIQPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-10(18)11-7-12(9-17(8-11)6-5-15)16-13(19)20-14(2,3)4/h10-12,18H,6-9H2,1-4H3,(H,16,19).
What are the key properties of tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate has a molecular weight of 283.37 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 112544813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).