tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate

C23H30N4O3 — CID 164857042

IUPACtert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate
SMILESCc1cc(C#CCNC(=O)OC(C)(C)C)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C23H30N4O3/c1-17-14-18(8-7-12-24-22(28)30-23(2,3)4)10-11-20(17)21-16-27(26-25-21)15-19-9-5-6-13-29-19/h10-11,14,16,19H,5-6,9,12-13,15H2,1-4H3,(H,24,28)/t19-/m1/s1
InChIKeyCRUZUFNZVWLDRI-LJQANCHMSA-N
MW410.52 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate

tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate (PubChem CID 164857042) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate
PubChem CID164857042
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nametert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate
SMILESCc1cc(C#CCNC(=O)OC(C)(C)C)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C23H30N4O3/c1-17-14-18(8-7-12-24-22(28)30-23(2,3)4)10-11-20(17)21-16-27(26-25-21)15-19-9-5-6-13-29-19/h10-11,14,16,19H,5-6,9,12-13,15H2,1-4H3,(H,24,28)/t19-/m1/s1
InChIKeyCRUZUFNZVWLDRI-LJQANCHMSA-N
XLogP3.70
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate
CID 164858406
N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 164857089
5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline
CID 164856997
N,2-dimethyl-1-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenoxy]propan-2-amine
CID 164857817
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane
CID 164857153
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728
tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129356138
4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole
CID 164857452
[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
CID 164858088
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate (CID 164857042) is tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate is Cc1cc(C#CCNC(=O)OC(C)(C)C)ccc1-c1cn(C[C@H]2CCCCO2)nn1.
What is the InChIKey of tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate?
The InChIKey is CRUZUFNZVWLDRI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-17-14-18(8-7-12-24-22(28)30-23(2,3)4)10-11-20(17)21-16-27(26-25-21)15-19-9-5-6-13-29-19/h10-11,14,16,19H,5-6,9,12-13,15H2,1-4H3,(H,24,28)/t19-/m1/s1.
What are the key properties of tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate has a molecular weight of 410.52 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 164857042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).