pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate

C18H18N2O2 — CID 10756211

IUPACpyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)Oc1ccncc1)[C@H](C)Cc1ccccc1
InChIInChI=1S/C18H18N2O2/c1-3-13-20(15(2)14-16-7-5-4-6-8-16)18(21)22-17-9-11-19-12-10-17/h1,4-12,15H,13-14H2,2H3/t15-/m1/s1
InChIKeyBXMYEJJPABSOGC-OAHLLOKOSA-N
MW294.35 g/mol
LogP3.15
Rot. Bonds5

About pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate

pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate (PubChem CID 10756211) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Namepyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate
PubChem CID10756211
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namepyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)Oc1ccncc1)[C@H](C)Cc1ccccc1
InChIInChI=1S/C18H18N2O2/c1-3-13-20(15(2)14-16-7-5-4-6-8-16)18(21)22-17-9-11-19-12-10-17/h1,4-12,15H,13-14H2,2H3/t15-/m1/s1
InChIKeyBXMYEJJPABSOGC-OAHLLOKOSA-N
XLogP3.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate?
The IUPAC name of pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate (CID 10756211) is pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate?
The canonical SMILES for pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate is C#CCN(C(=O)Oc1ccncc1)[C@H](C)Cc1ccccc1.
What is the InChIKey of pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate?
The InChIKey is BXMYEJJPABSOGC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-3-13-20(15(2)14-16-7-5-4-6-8-16)18(21)22-17-9-11-19-12-10-17/h1,4-12,15H,13-14H2,2H3/t15-/m1/s1.
What are the key properties of pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate?
pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate has a molecular weight of 294.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 10756211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).