octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H31NO4 — CID 59559115

IUPACoctyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCCCCCOC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-5-6-7-8-9-10-13-20-14(18)11-12-17-15(19)21-16(2,3)4/h5-13H2,1-4H3,(H,17,19)
InChIKeyJJNPGKKRIQCJRU-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.80
Rot. Bonds10

About octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 59559115) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameoctyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID59559115
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nameoctyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCCCCCOC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-5-6-7-8-9-10-13-20-14(18)11-12-17-15(19)21-16(2,3)4/h5-13H2,1-4H3,(H,17,19)
InChIKeyJJNPGKKRIQCJRU-UHFFFAOYSA-N
XLogP3.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.80
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

hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54136324
decyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91709553
octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91709747
tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate
CID 91721442
heptyl 3-(prop-2-ynoxycarbonylamino)propanoate
CID 91693403
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204
decyl 6-(methoxycarbonylamino)hexanoate
CID 91726021
hexyl 3-(tert-butylamino)propanoate
CID 61301914
dodecyl 3-(octanoylamino)propanoate
CID 91714455
tert-butyl N-nonylcarbamate;ethane
CID 168941348
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate
CID 164814123

Frequently Asked Questions

What is the IUPAC name of octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 59559115) is octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCCCCCCOC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JJNPGKKRIQCJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-5-6-7-8-9-10-13-20-14(18)11-12-17-15(19)21-16(2,3)4/h5-13H2,1-4H3,(H,17,19).
What are the key properties of octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 301.43 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 59559115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).