prop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate

C16H19N3O3 — CID 68887239

IUPACprop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate
SMILESC=CCOC(=O)N(N)CC1C=CCN1C(=O)c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-2-11-22-16(21)19(17)12-14-9-6-10-18(14)15(20)13-7-4-3-5-8-13/h2-9,14H,1,10-12,17H2
InChIKeyVMTSFXSTDUOSLF-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.57
Rot. Bonds5

About prop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate

prop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate (PubChem CID 68887239) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is prop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate
PubChem CID68887239
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameprop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate
SMILESC=CCOC(=O)N(N)CC1C=CCN1C(=O)c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-2-11-22-16(21)19(17)12-14-9-6-10-18(14)15(20)13-7-4-3-5-8-13/h2-9,14H,1,10-12,17H2
InChIKeyVMTSFXSTDUOSLF-UHFFFAOYSA-N
XLogP1.57
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate?
The IUPAC name of prop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate (CID 68887239) is prop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate.
What is the SMILES notation for prop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate?
The canonical SMILES for prop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate is C=CCOC(=O)N(N)CC1C=CCN1C(=O)c1ccccc1.
What is the InChIKey of prop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate?
The InChIKey is VMTSFXSTDUOSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-11-22-16(21)19(17)12-14-9-6-10-18(14)15(20)13-7-4-3-5-8-13/h2-9,14H,1,10-12,17H2.
What are the key properties of prop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate?
prop-2-enyl N-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate has a molecular weight of 301.35 g/mol, XLogP of 1.57, 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-amino-N-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamate is sourced from PubChem (CID 68887239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).