(3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate

C10H14N2O4 — CID 88645522

IUPAC(3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CC#N)OC(N)=O
InChIInChI=1S/C10H14N2O4/c1-7(2)9(13)15-6-4-8(3-5-11)16-10(12)14/h8H,1,3-4,6H2,2H3,(H2,12,14)
InChIKeyDMAZVMRUNPWOFS-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.87
Rot. Bonds6

About (3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate

(3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate (PubChem CID 88645522) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is (3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate
PubChem CID88645522
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name(3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CC#N)OC(N)=O
InChIInChI=1S/C10H14N2O4/c1-7(2)9(13)15-6-4-8(3-5-11)16-10(12)14/h8H,1,3-4,6H2,2H3,(H2,12,14)
InChIKeyDMAZVMRUNPWOFS-UHFFFAOYSA-N
XLogP0.87
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 154337142
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
(1-cyano-8,8-dimethylnon-6-en-2-yl) carbamate
CID 88713492
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153
2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid
CID 174752045
[4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate
CID 86736886
2-cyanoprop-2-enyl 2-methylprop-2-enoate
CID 141043475
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-O-propan-2-yl oxalate
CID 166723292
2-tellurocyanatoethyl 2-methylprop-2-enoate
CID 87752652
2-methylidene-3,5-bis(2-methylprop-2-enoyloxy)pentanoic acid
CID 174764776

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate?
The IUPAC name of (3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate (CID 88645522) is (3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate?
The canonical SMILES for (3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CC#N)OC(N)=O.
What is the InChIKey of (3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate?
The InChIKey is DMAZVMRUNPWOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-7(2)9(13)15-6-4-8(3-5-11)16-10(12)14/h8H,1,3-4,6H2,2H3,(H2,12,14).
What are the key properties of (3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate?
(3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate has a molecular weight of 226.23 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate is sourced from PubChem (CID 88645522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).