[5-(tert-butylamino)-5-oxopentyl] prop-2-enoate

C12H21NO3 — CID 59532918

IUPAC[5-(tert-butylamino)-5-oxopentyl] prop-2-enoate
SMILESC=CC(=O)OCCCCC(=O)NC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-11(15)16-9-7-6-8-10(14)13-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,13,14)
InChIKeyGXLMALQATUPOFH-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.80
Rot. Bonds6

About [5-(tert-butylamino)-5-oxopentyl] prop-2-enoate

[5-(tert-butylamino)-5-oxopentyl] prop-2-enoate (PubChem CID 59532918) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is [5-(tert-butylamino)-5-oxopentyl] prop-2-enoate.

Molecular Properties

Compound Name[5-(tert-butylamino)-5-oxopentyl] prop-2-enoate
PubChem CID59532918
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name[5-(tert-butylamino)-5-oxopentyl] prop-2-enoate
SMILESC=CC(=O)OCCCCC(=O)NC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-11(15)16-9-7-6-8-10(14)13-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,13,14)
InChIKeyGXLMALQATUPOFH-UHFFFAOYSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-ditert-butylhexanediamide
CID 3593481
N-tert-butyl-7-prop-2-enoxyheptanamide
CID 59532861
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-methoxybutyl prop-2-enoate
CID 22321356
4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate
CID 121288895
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650

Frequently Asked Questions

What is the IUPAC name of [5-(tert-butylamino)-5-oxopentyl] prop-2-enoate?
The IUPAC name of [5-(tert-butylamino)-5-oxopentyl] prop-2-enoate (CID 59532918) is [5-(tert-butylamino)-5-oxopentyl] prop-2-enoate.
What is the SMILES notation for [5-(tert-butylamino)-5-oxopentyl] prop-2-enoate?
The canonical SMILES for [5-(tert-butylamino)-5-oxopentyl] prop-2-enoate is C=CC(=O)OCCCCC(=O)NC(C)(C)C.
What is the InChIKey of [5-(tert-butylamino)-5-oxopentyl] prop-2-enoate?
The InChIKey is GXLMALQATUPOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-11(15)16-9-7-6-8-10(14)13-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,13,14).
What are the key properties of [5-(tert-butylamino)-5-oxopentyl] prop-2-enoate?
[5-(tert-butylamino)-5-oxopentyl] prop-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(tert-butylamino)-5-oxopentyl] prop-2-enoate is sourced from PubChem (CID 59532918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).