tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate

C20H33F3N2O5 — CID 142307595

IUPACtert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)C1CCCC1)C(=O)COCC(F)(F)F
InChIInChI=1S/C20H33F3N2O5/c1-19(2,3)30-18(28)24-11-7-6-10-15(16(26)12-29-13-20(21,22)23)25-17(27)14-8-4-5-9-14/h14-15H,4-13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeySQKITJPOVZUMFQ-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.50
Rot. Bonds11

About tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate

tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate (PubChem CID 142307595) has the molecular formula C20H33F3N2O5 and a molecular weight of 438.49 g/mol. Its IUPAC name is tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate
PubChem CID142307595
Molecular FormulaC20H33F3N2O5
Molecular Weight438.49 g/mol
Exact Mass438.23
IUPAC Nametert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)C1CCCC1)C(=O)COCC(F)(F)F
InChIInChI=1S/C20H33F3N2O5/c1-19(2,3)30-18(28)24-11-7-6-10-15(16(26)12-29-13-20(21,22)23)25-17(27)14-8-4-5-9-14/h14-15H,4-13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeySQKITJPOVZUMFQ-UHFFFAOYSA-N
XLogP3.50
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate
CID 134356535
2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 14181530
tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-7-diazo-6-oxoheptyl]carbamate;(2S)-2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 158037727
N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride
CID 159804877
tert-butyl N-[5-[2-[2-[5-(cyclohexanecarbonylamino)pentoxy]ethoxy]ethoxy]pentyl]carbamate
CID 142616129
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;N-cyclohexylcyclohexanamine
CID 12017189
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 176610974
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl N-[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-sulfanylidenehexan-2-yl]carbamate
CID 87186009
tert-butyl N-[3-[3-(cyclohexanecarbonylamino)propylamino]-3-oxopropyl]carbamate
CID 108921552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate?
The IUPAC name of tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate (CID 142307595) is tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate is CC(C)(C)OC(=O)NCCCCC(NC(=O)C1CCCC1)C(=O)COCC(F)(F)F.
What is the InChIKey of tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate?
The InChIKey is SQKITJPOVZUMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3N2O5/c1-19(2,3)30-18(28)24-11-7-6-10-15(16(26)12-29-13-20(21,22)23)25-17(27)14-8-4-5-9-14/h14-15H,4-13H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate?
tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate has a molecular weight of 438.49 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(cyclopentanecarbonylamino)-6-oxo-7-(2,2,2-trifluoroethoxy)heptyl]carbamate is sourced from PubChem (CID 142307595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).