tert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate

C14H23F3N2O3 — CID 122152191

IUPACtert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate
SMILESCC(C)=CC(=O)NC(CCNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H23F3N2O3/c1-9(2)8-11(20)19-10(14(15,16)17)6-7-18-12(21)22-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyHTCHPKNFNIEAEX-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.91
Rot. Bonds5

About tert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate

tert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate (PubChem CID 122152191) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is tert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate
PubChem CID122152191
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Nametert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate
SMILESCC(C)=CC(=O)NC(CCNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H23F3N2O3/c1-9(2)8-11(20)19-10(14(15,16)17)6-7-18-12(21)22-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyHTCHPKNFNIEAEX-UHFFFAOYSA-N
XLogP2.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]carbamate
CID 142165628
5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pentanoic acid
CID 50986501
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate
CID 108864561
tert-butyl N-[3,3,3-trifluoro-2-(propan-2-ylamino)propyl]carbamate
CID 172503243
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 131165923
tert-butyl N-[(4R)-4-hydroxy-6-methylhept-5-enyl]carbamate
CID 46201510
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253
tert-butyl N-(3-methoxybutyl)carbamate
CID 126989537
tert-butyl N-[(3R)-3,4-dihydroxybutyl]carbamate
CID 10330583
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-bis(sulfanyl)butyl]carbamate
CID 87197221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate (CID 122152191) is tert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate is CC(C)=CC(=O)NC(CCNC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate?
The InChIKey is HTCHPKNFNIEAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-9(2)8-11(20)19-10(14(15,16)17)6-7-18-12(21)22-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,18,21)(H,19,20).
What are the key properties of tert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate?
tert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate has a molecular weight of 324.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4,4,4-trifluoro-3-(3-methylbut-2-enoylamino)butyl]carbamate is sourced from PubChem (CID 122152191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).