prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate

C9H14N2O3 — CID 165344425

IUPACprop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate
SMILESC=CCOC(=O)N(CC#N)[C@H](C)CO
InChIInChI=1S/C9H14N2O3/c1-3-6-14-9(13)11(5-4-10)8(2)7-12/h3,8,12H,1,5-7H2,2H3/t8-/m1/s1
InChIKeyPUMCQHSZGGMRDW-MRVPVSSYSA-N
MW198.22 g/mol
LogP0.52
Rot. Bonds5

About prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate

prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate (PubChem CID 165344425) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate
PubChem CID165344425
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameprop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate
SMILESC=CCOC(=O)N(CC#N)[C@H](C)CO
InChIInChI=1S/C9H14N2O3/c1-3-6-14-9(13)11(5-4-10)8(2)7-12/h3,8,12H,1,5-7H2,2H3/t8-/m1/s1
InChIKeyPUMCQHSZGGMRDW-MRVPVSSYSA-N
XLogP0.52
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate (CID 165344425) is prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate is C=CCOC(=O)N(CC#N)[C@H](C)CO.
What is the InChIKey of prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is PUMCQHSZGGMRDW-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-6-14-9(13)11(5-4-10)8(2)7-12/h3,8,12H,1,5-7H2,2H3/t8-/m1/s1.
What are the key properties of prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate?
prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 198.22 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-(cyanomethyl)-N-[(2R)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 165344425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).