3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate

C14H13NO4 — CID 118719627

IUPAC3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H]1NC(=O)OCC#Cc1ccccc1
InChIInChI=1S/C14H13NO4/c1-10-12(13(16)19-10)15-14(17)18-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,12H,9H2,1H3,(H,15,17)/t10-,12+/m0/s1
InChIKeyBTEZFOUZQQQYTM-CMPLNLGQSA-N
MW259.26 g/mol
LogP1.08
Rot. Bonds2

About 3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate

3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (PubChem CID 118719627) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Name3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
PubChem CID118719627
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H]1NC(=O)OCC#Cc1ccccc1
InChIInChI=1S/C14H13NO4/c1-10-12(13(16)19-10)15-14(17)18-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,12H,9H2,1H3,(H,15,17)/t10-,12+/m0/s1
InChIKeyBTEZFOUZQQQYTM-CMPLNLGQSA-N
XLogP1.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The IUPAC name of 3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (CID 118719627) is 3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.
What is the SMILES notation for 3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The canonical SMILES for 3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is C[C@@H]1OC(=O)[C@@H]1NC(=O)OCC#Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The InChIKey is BTEZFOUZQQQYTM-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H13NO4/c1-10-12(13(16)19-10)15-14(17)18-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,12H,9H2,1H3,(H,15,17)/t10-,12+/m0/s1.
What are the key properties of 3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate has a molecular weight of 259.26 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-ynyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 118719627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).