tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate

C21H24N2O3 — CID 140653254

IUPACtert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1cccc(C#Cc2cccnc2)c1
InChIInChI=1S/C21H24N2O3/c1-21(2,3)26-20(25)23-13-11-19(24)18-8-4-6-16(14-18)9-10-17-7-5-12-22-15-17/h4-8,12,14-15,19,24H,11,13H2,1-3H3,(H,23,25)
InChIKeyPDUIVEKCFREKQV-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate

tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate (PubChem CID 140653254) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate
PubChem CID140653254
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Nametert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1cccc(C#Cc2cccnc2)c1
InChIInChI=1S/C21H24N2O3/c1-21(2,3)26-20(25)23-13-11-19(24)18-8-4-6-16(14-18)9-10-17-7-5-12-22-15-17/h4-8,12,14-15,19,24H,11,13H2,1-3H3,(H,23,25)
InChIKeyPDUIVEKCFREKQV-UHFFFAOYSA-N
XLogP3.43
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[3-[3-(2-ethylbutylamino)phenyl]-3-hydroxypropyl]carbamate
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CID 174604902
CID 174604902
tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate
CID 90406196
[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid
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tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate
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CID 159118729
tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 86641455
tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 91141111
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-3-ylpent-4-ynoate;hydrochloride
CID 11313828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate (CID 140653254) is tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCC(O)c1cccc(C#Cc2cccnc2)c1.
What is the InChIKey of tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate?
The InChIKey is PDUIVEKCFREKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2,3)26-20(25)23-13-11-19(24)18-8-4-6-16(14-18)9-10-17-7-5-12-22-15-17/h4-8,12,14-15,19,24H,11,13H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate?
tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate has a molecular weight of 352.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate is sourced from PubChem (CID 140653254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).