[1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate

C18H29NO3 — CID 132518524

IUPAC[1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)NC(C)(C)C)C(C)C1CC=C(C)CC1
InChIInChI=1S/C18H29NO3/c1-7-15(20)22-16(17(21)19-18(4,5)6)13(3)14-10-8-12(2)9-11-14/h7-8,13-14,16H,1,9-11H2,2-6H3,(H,19,21)
InChIKeyBUWNNDFFXJRGEE-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.38
Rot. Bonds5

About [1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate

[1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate (PubChem CID 132518524) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
PubChem CID132518524
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name[1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)NC(C)(C)C)C(C)C1CC=C(C)CC1
InChIInChI=1S/C18H29NO3/c1-7-15(20)22-16(17(21)19-18(4,5)6)13(3)14-10-8-12(2)9-11-14/h7-8,13-14,16H,1,9-11H2,2-6H3,(H,19,21)
InChIKeyBUWNNDFFXJRGEE-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-3-(cyclohex-2-en-1-ylmethyl)-6-ethenyl-3-ethylmorpholine-2,5-dione
CID 143575963
[1-(Tert-butylamino)-1-oxododec-11-en-2-yl] prop-2-enoate
CID 102137891
[3-(4-Methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate
CID 132518523
[1-[(2-Ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
CID 132518525
[1-(Cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
CID 132518526

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate?
The IUPAC name of [1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate (CID 132518524) is [1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate?
The canonical SMILES for [1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate is C=CC(=O)OC(C(=O)NC(C)(C)C)C(C)C1CC=C(C)CC1.
What is the InChIKey of [1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate?
The InChIKey is BUWNNDFFXJRGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-7-15(20)22-16(17(21)19-18(4,5)6)13(3)14-10-8-12(2)9-11-14/h7-8,13-14,16H,1,9-11H2,2-6H3,(H,19,21).
What are the key properties of [1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate?
[1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate has a molecular weight of 307.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate is sourced from PubChem (CID 132518524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).