octyl 2-(2-chloroethoxycarbonylamino)propanoate

C14H26ClNO4 — CID 91720964

IUPACoctyl 2-(2-chloroethoxycarbonylamino)propanoate
SMILESCCCCCCCCOC(=O)C(C)NC(=O)OCCCl
InChIInChI=1S/C14H26ClNO4/c1-3-4-5-6-7-8-10-19-13(17)12(2)16-14(18)20-11-9-15/h12H,3-11H2,1-2H3,(H,16,18)
InChIKeyFPCKARIONBXOAY-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.24
Rot. Bonds11

About octyl 2-(2-chloroethoxycarbonylamino)propanoate

octyl 2-(2-chloroethoxycarbonylamino)propanoate (PubChem CID 91720964) has the molecular formula C14H26ClNO4 and a molecular weight of 307.82 g/mol. Its IUPAC name is octyl 2-(2-chloroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameoctyl 2-(2-chloroethoxycarbonylamino)propanoate
PubChem CID91720964
Molecular FormulaC14H26ClNO4
Molecular Weight307.82 g/mol
Exact Mass307.16
IUPAC Nameoctyl 2-(2-chloroethoxycarbonylamino)propanoate
SMILESCCCCCCCCOC(=O)C(C)NC(=O)OCCCl
InChIInChI=1S/C14H26ClNO4/c1-3-4-5-6-7-8-10-19-13(17)12(2)16-14(18)20-11-9-15/h12H,3-11H2,1-2H3,(H,16,18)
InChIKeyFPCKARIONBXOAY-UHFFFAOYSA-N
XLogP3.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.24
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

dodecyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720984
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837039
octyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727226
hexyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727224
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91722940
octyl 2-(5-chloropentanoylamino)propanoate
CID 91692214
undec-10-enyl 2-(butoxycarbonylamino)propanoate
CID 6423167

Frequently Asked Questions

What is the IUPAC name of octyl 2-(2-chloroethoxycarbonylamino)propanoate?
The IUPAC name of octyl 2-(2-chloroethoxycarbonylamino)propanoate (CID 91720964) is octyl 2-(2-chloroethoxycarbonylamino)propanoate.
What is the SMILES notation for octyl 2-(2-chloroethoxycarbonylamino)propanoate?
The canonical SMILES for octyl 2-(2-chloroethoxycarbonylamino)propanoate is CCCCCCCCOC(=O)C(C)NC(=O)OCCCl.
What is the InChIKey of octyl 2-(2-chloroethoxycarbonylamino)propanoate?
The InChIKey is FPCKARIONBXOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClNO4/c1-3-4-5-6-7-8-10-19-13(17)12(2)16-14(18)20-11-9-15/h12H,3-11H2,1-2H3,(H,16,18).
What are the key properties of octyl 2-(2-chloroethoxycarbonylamino)propanoate?
octyl 2-(2-chloroethoxycarbonylamino)propanoate has a molecular weight of 307.82 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(2-chloroethoxycarbonylamino)propanoate is sourced from PubChem (CID 91720964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).