propyl 5-isocyanato-2-morpholin-4-ylbenzoate

C15H18N2O4 — CID 169353404

IUPACpropyl 5-isocyanato-2-morpholin-4-ylbenzoate
SMILESCCCOC(=O)c1cc(N=C=O)ccc1N1CCOCC1
InChIInChI=1S/C15H18N2O4/c1-2-7-21-15(19)13-10-12(16-11-18)3-4-14(13)17-5-8-20-9-6-17/h3-4,10H,2,5-9H2,1H3
InChIKeyDLFSYIOXLZNHOR-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.06
Rot. Bonds5

About propyl 5-isocyanato-2-morpholin-4-ylbenzoate

propyl 5-isocyanato-2-morpholin-4-ylbenzoate (PubChem CID 169353404) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is propyl 5-isocyanato-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namepropyl 5-isocyanato-2-morpholin-4-ylbenzoate
PubChem CID169353404
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namepropyl 5-isocyanato-2-morpholin-4-ylbenzoate
SMILESCCCOC(=O)c1cc(N=C=O)ccc1N1CCOCC1
InChIInChI=1S/C15H18N2O4/c1-2-7-21-15(19)13-10-12(16-11-18)3-4-14(13)17-5-8-20-9-6-17/h3-4,10H,2,5-9H2,1H3
InChIKeyDLFSYIOXLZNHOR-UHFFFAOYSA-N
XLogP2.06
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

propyl 5-(furan-2-yl)-2-morpholin-4-ylbenzoate
CID 168526053
propyl 2-morpholin-4-yl-5-(pentanoylamino)benzoate
CID 7328805
propyl 5-[(2-methylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 7328823
propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
CID 56737132
propyl 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-morpholin-4-ylbenzoate
CID 168559894
2-ethoxyethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 55355273
propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 129450821
methyl 5-isocyano-2-morpholin-4-ylbenzoate
CID 140820727
prop-2-enyl 2-morpholin-4-yl-5-propan-2-ylbenzoate
CID 143243225
2-benzoyloxyethyl 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 42983355
methyl 2-morpholin-4-yl-5-sulfanylbenzoate
CID 71105835
ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4728026

Frequently Asked Questions

What is the IUPAC name of propyl 5-isocyanato-2-morpholin-4-ylbenzoate?
The IUPAC name of propyl 5-isocyanato-2-morpholin-4-ylbenzoate (CID 169353404) is propyl 5-isocyanato-2-morpholin-4-ylbenzoate.
What is the SMILES notation for propyl 5-isocyanato-2-morpholin-4-ylbenzoate?
The canonical SMILES for propyl 5-isocyanato-2-morpholin-4-ylbenzoate is CCCOC(=O)c1cc(N=C=O)ccc1N1CCOCC1.
What is the InChIKey of propyl 5-isocyanato-2-morpholin-4-ylbenzoate?
The InChIKey is DLFSYIOXLZNHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-7-21-15(19)13-10-12(16-11-18)3-4-14(13)17-5-8-20-9-6-17/h3-4,10H,2,5-9H2,1H3.
What are the key properties of propyl 5-isocyanato-2-morpholin-4-ylbenzoate?
propyl 5-isocyanato-2-morpholin-4-ylbenzoate has a molecular weight of 290.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-isocyanato-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 169353404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).