prop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate

C14H22N2O2 — CID 19365022

IUPACprop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate
SMILESC=CCOC(=O)NCC1C(C)C=CC2CNCC21
InChIInChI=1S/C14H22N2O2/c1-3-6-18-14(17)16-9-12-10(2)4-5-11-7-15-8-13(11)12/h3-5,10-13,15H,1,6-9H2,2H3,(H,16,17)
InChIKeyVIJMCGQBYDVAJR-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.56
Rot. Bonds4

About prop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate

prop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate (PubChem CID 19365022) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is prop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate
PubChem CID19365022
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameprop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate
SMILESC=CCOC(=O)NCC1C(C)C=CC2CNCC21
InChIInChI=1S/C14H22N2O2/c1-3-6-18-14(17)16-9-12-10(2)4-5-11-7-15-8-13(11)12/h3-5,10-13,15H,1,6-9H2,2H3,(H,16,17)
InChIKeyVIJMCGQBYDVAJR-UHFFFAOYSA-N
XLogP1.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate?
The IUPAC name of prop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate (CID 19365022) is prop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate?
The canonical SMILES for prop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate is C=CCOC(=O)NCC1C(C)C=CC2CNCC21.
What is the InChIKey of prop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate?
The InChIKey is VIJMCGQBYDVAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-6-18-14(17)16-9-12-10(2)4-5-11-7-15-8-13(11)12/h3-5,10-13,15H,1,6-9H2,2H3,(H,16,17).
What are the key properties of prop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate?
prop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate has a molecular weight of 250.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)methyl]carbamate is sourced from PubChem (CID 19365022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).