4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate

C11H18Cl3NO4 — CID 6425234

IUPAC4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate
SMILESCC(C)CCCOC(=O)CNC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO4/c1-8(2)4-3-5-18-9(16)6-15-10(17)19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17)
InChIKeyAAOUAMGPOLDANO-UHFFFAOYSA-N
MW334.63 g/mol
LogP3.06
Rot. Bonds7

About 4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate

4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate (PubChem CID 6425234) has the molecular formula C11H18Cl3NO4 and a molecular weight of 334.63 g/mol. Its IUPAC name is 4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate.

Molecular Properties

Compound Name4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate
PubChem CID6425234
Molecular FormulaC11H18Cl3NO4
Molecular Weight334.63 g/mol
Exact Mass333.03
IUPAC Name4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate
SMILESCC(C)CCCOC(=O)CNC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO4/c1-8(2)4-3-5-18-9(16)6-15-10(17)19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17)
InChIKeyAAOUAMGPOLDANO-UHFFFAOYSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.63
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentyl 2-(butoxycarbonylamino)acetate
CID 6422769
1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate
CID 91704793
butyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422793
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
2,2,2-trichloroethyl 4-methylpentanoate
CID 527273
4-hydroxybutyl 2-(propan-2-yloxycarbonylamino)acetate
CID 126736458
propyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422792
4-methylpentyl N-chlorosulfonylcarbamate
CID 116519944
4-methylpentyl 2-(4-hydroxyanilino)acetate
CID 61303683
bis(6-methylheptyl) propanedioate
CID 141192474
bis(4-methylpentyl) heptadecanedioate
CID 87117081
2-methylpropyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6420840

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate?
The IUPAC name of 4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate (CID 6425234) is 4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate.
What is the SMILES notation for 4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate?
The canonical SMILES for 4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate is CC(C)CCCOC(=O)CNC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate?
The InChIKey is AAOUAMGPOLDANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl3NO4/c1-8(2)4-3-5-18-9(16)6-15-10(17)19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17).
What are the key properties of 4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate?
4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate has a molecular weight of 334.63 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate is sourced from PubChem (CID 6425234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).