tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate

C13H22N2O3 — CID 88867098

IUPACtert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+]C1(CCO)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-8-5-13(14-4,6-9-15)7-10-16/h16H,5-10H2,1-3H3
InChIKeyQSQXXBWZPJEOFH-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate

tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate (PubChem CID 88867098) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate
PubChem CID88867098
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+]C1(CCO)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-8-5-13(14-4,6-9-15)7-10-16/h16H,5-10H2,1-3H3
InChIKeyQSQXXBWZPJEOFH-UHFFFAOYSA-N
XLogP2.06
TPSA54.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate
CID 158931018
tert-butyl 4-methyl-4-propylpiperidine-1-carboxylate
CID 145107910
tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 125129469
tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate
CID 123170075
tert-butyl 4-cyclohexyl-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 21018689
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-carbamoyl-4-propylpiperidine-1-carboxylate
CID 146844151
tert-butyl (3R)-3-amino-3-propylpyrrolidine-1-carboxylate
CID 129371675
tert-butyl (3R)-3-ethyl-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 16723836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate (CID 88867098) is tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate is [C-]#[N+]C1(CCO)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate?
The InChIKey is QSQXXBWZPJEOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-8-5-13(14-4,6-9-15)7-10-16/h16H,5-10H2,1-3H3.
What are the key properties of tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate?
tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate is sourced from PubChem (CID 88867098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).