tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate

C13H17N3O3 — CID 21064725

IUPACtert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate
SMILES[C-]#[N+]c1ccc(C(O)CNC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C13H17N3O3/c1-13(2,3)19-12(18)16-8-11(17)10-6-5-9(14-4)7-15-10/h5-7,11,17H,8H2,1-3H3,(H,16,18)
InChIKeyYOTOIYSHBSFFCE-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate

tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate (PubChem CID 21064725) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate
PubChem CID21064725
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Nametert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate
SMILES[C-]#[N+]c1ccc(C(O)CNC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C13H17N3O3/c1-13(2,3)19-12(18)16-8-11(17)10-6-5-9(14-4)7-15-10/h5-7,11,17H,8H2,1-3H3,(H,16,18)
InChIKeyYOTOIYSHBSFFCE-UHFFFAOYSA-N
XLogP2.19
TPSA75.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate
CID 86713197
tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170833174
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181
tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate
CID 140808849
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate
CID 51441490
tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate
CID 171735335
tert-butyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-pyridinyl]butyl]carbamate
CID 171884622
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
tert-butyl N-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]carbamate
CID 116861139
tert-butyl N-[(2S)-2-(2,6-dimethoxyphenyl)-2-hydroxyethyl]carbamate
CID 99909250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate (CID 21064725) is tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate is [C-]#[N+]c1ccc(C(O)CNC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate?
The InChIKey is YOTOIYSHBSFFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(2,3)19-12(18)16-8-11(17)10-6-5-9(14-4)7-15-10/h5-7,11,17H,8H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate?
tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate has a molecular weight of 263.30 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-2-(5-isocyano-2-pyridinyl)ethyl]carbamate is sourced from PubChem (CID 21064725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).