octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate

C17H33NO4 — CID 91709747

IUPACoctyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate
SMILESCCCCCCCCOC(=O)CCNC(=O)OCC(C)(C)C
InChIInChI=1S/C17H33NO4/c1-5-6-7-8-9-10-13-21-15(19)11-12-18-16(20)22-14-17(2,3)4/h5-14H2,1-4H3,(H,18,20)
InChIKeyVHMURJJULPOQJD-UHFFFAOYSA-N
MW315.45 g/mol
LogP4.05
Rot. Bonds11

About octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate

octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate (PubChem CID 91709747) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameoctyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate
PubChem CID91709747
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Nameoctyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate
SMILESCCCCCCCCOC(=O)CCNC(=O)OCC(C)(C)C
InChIInChI=1S/C17H33NO4/c1-5-6-7-8-9-10-13-21-15(19)11-12-18-16(20)22-14-17(2,3)4/h5-14H2,1-4H3,(H,18,20)
InChIKeyVHMURJJULPOQJD-UHFFFAOYSA-N
XLogP4.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91709553
octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716837
nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91739008
tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716852
hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716723
butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716734
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
CID 91706597
tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate
CID 91721442
heptyl 3-(prop-2-ynoxycarbonylamino)propanoate
CID 91693403
hexyl 3-(tert-butylamino)propanoate
CID 61301914

Frequently Asked Questions

What is the IUPAC name of octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate?
The IUPAC name of octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate (CID 91709747) is octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate.
What is the SMILES notation for octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate?
The canonical SMILES for octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate is CCCCCCCCOC(=O)CCNC(=O)OCC(C)(C)C.
What is the InChIKey of octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate?
The InChIKey is VHMURJJULPOQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-13-21-15(19)11-12-18-16(20)22-14-17(2,3)4/h5-14H2,1-4H3,(H,18,20).
What are the key properties of octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate?
octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate has a molecular weight of 315.45 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate is sourced from PubChem (CID 91709747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).