3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate

C16H18N2O5 — CID 102438467

IUPAC3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)Nc1cccc(N=C=O)c1C
InChIInChI=1S/C16H18N2O5/c1-11(2)15(20)22-8-5-9-23-16(21)18-14-7-4-6-13(12(14)3)17-10-19/h4,6-7H,1,5,8-9H2,2-3H3,(H,18,21)
InChIKeyPKXNEODDLOJVGO-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.02
Rot. Bonds7

About 3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate

3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate (PubChem CID 102438467) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate
PubChem CID102438467
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)Nc1cccc(N=C=O)c1C
InChIInChI=1S/C16H18N2O5/c1-11(2)15(20)22-8-5-9-23-16(21)18-14-7-4-6-13(12(14)3)17-10-19/h4,6-7H,1,5,8-9H2,2-3H3,(H,18,21)
InChIKeyPKXNEODDLOJVGO-UHFFFAOYSA-N
XLogP3.02
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[2,2-bis[[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 126540939
(3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate
CID 15109973
2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide
CID 169353501
2-[(3-methylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 164980144
2-[2-[3-[2,2-bis[[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate
CID 157116650
pentyl N-(2,3-dimethylphenyl)carbamate
CID 67224128
2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 130199618
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
ethyl 2-hydroxyacetate;ethyl 2-(naphthalen-1-ylcarbamoyloxy)acetate;1-isocyanatonaphthalene
CID 159485813
CID 175978198
CID 175978198
4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate
CID 86204036

Frequently Asked Questions

What is the IUPAC name of 3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate (CID 102438467) is 3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOC(=O)Nc1cccc(N=C=O)c1C.
What is the InChIKey of 3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate?
The InChIKey is PKXNEODDLOJVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-11(2)15(20)22-8-5-9-23-16(21)18-14-7-4-6-13(12(14)3)17-10-19/h4,6-7H,1,5,8-9H2,2-3H3,(H,18,21).
What are the key properties of 3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate?
3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate has a molecular weight of 318.33 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 102438467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).