3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate

C11H18N2O4 — CID 164778547

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O4/c1-11(2,3)17-10(15)13-6-5-7-16-9(14)8-12-4/h5-8H2,1-3H3,(H,13,15)
InChIKeyIOPLKTUSWQVFNV-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.36
Rot. Bonds5

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate

3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate (PubChem CID 164778547) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate
PubChem CID164778547
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O4/c1-11(2,3)17-10(15)13-6-5-7-16-9(14)8-12-4/h5-8H2,1-3H3,(H,13,15)
InChIKeyIOPLKTUSWQVFNV-UHFFFAOYSA-N
XLogP1.36
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate
CID 11569485
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115
tert-butyl N-(5-amino-4,4-dimethylpentyl)carbamate
CID 72943143
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54136324
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate
CID 123437177
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
tert-butyl N-[3-[3-(2-hydroxyethoxy)propoxy]propyl]carbamate
CID 170396361

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate (CID 164778547) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate is [C-]#[N+]CC(=O)OCCCNC(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate?
The InChIKey is IOPLKTUSWQVFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-11(2,3)17-10(15)13-6-5-7-16-9(14)8-12-4/h5-8H2,1-3H3,(H,13,15).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate?
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate has a molecular weight of 242.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate is sourced from PubChem (CID 164778547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).