octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate

C21H31NO4 — CID 6423297

IUPACoctyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NC(Cc1ccccc1)C(=O)OCCCCCCCC
InChIInChI=1S/C21H31NO4/c1-3-5-6-7-8-12-16-25-20(23)19(22-21(24)26-15-4-2)17-18-13-10-9-11-14-18/h4,9-11,13-14,19H,2-3,5-8,12,15-17H2,1H3,(H,22,24)
InChIKeyIOWNYVUFTIGEPK-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.41
Rot. Bonds13

About octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate

octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 6423297) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameoctyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
PubChem CID6423297
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nameoctyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NC(Cc1ccccc1)C(=O)OCCCCCCCC
InChIInChI=1S/C21H31NO4/c1-3-5-6-7-8-12-16-25-20(23)19(22-21(24)26-15-4-2)17-18-13-10-9-11-14-18/h4,9-11,13-14,19H,2-3,5-8,12,15-17H2,1H3,(H,22,24)
InChIKeyIOWNYVUFTIGEPK-UHFFFAOYSA-N
XLogP4.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712
decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 91719524
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520

Frequently Asked Questions

What is the IUPAC name of octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate (CID 6423297) is octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NC(Cc1ccccc1)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is IOWNYVUFTIGEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-3-5-6-7-8-12-16-25-20(23)19(22-21(24)26-15-4-2)17-18-13-10-9-11-14-18/h4,9-11,13-14,19H,2-3,5-8,12,15-17H2,1H3,(H,22,24).
What are the key properties of octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate?
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 361.48 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 6423297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).