tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate

C20H32Cl3NO5 — CID 10766846

IUPACtert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCC(CC(=O)OCC(Cl)(Cl)Cl)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32Cl3NO5/c1-5-6-7-9-14(12-16(25)28-13-20(21,22)23)17(26)24-11-8-10-15(24)18(27)29-19(2,3)4/h14-15H,5-13H2,1-4H3/t14?,15-/m0/s1
InChIKeyNUKGFHQQRZSEQO-LOACHALJSA-N
MW472.84 g/mol
LogP4.82
Rot. Bonds9

About tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate (PubChem CID 10766846) has the molecular formula C20H32Cl3NO5 and a molecular weight of 472.84 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate
PubChem CID10766846
Molecular FormulaC20H32Cl3NO5
Molecular Weight472.84 g/mol
Exact Mass471.13
IUPAC Nametert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCC(CC(=O)OCC(Cl)(Cl)Cl)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32Cl3NO5/c1-5-6-7-9-14(12-16(25)28-13-20(21,22)23)17(26)24-11-8-10-15(24)18(27)29-19(2,3)4/h14-15H,5-13H2,1-4H3/t14?,15-/m0/s1
InChIKeyNUKGFHQQRZSEQO-LOACHALJSA-N
XLogP4.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.84
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-1-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]hexanoyl]piperidine-2-carboxylate
CID 23520236
1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
CID 10258353
tert-butyl (2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylate
CID 81002524
tert-butyl (2S)-1-[(2R)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
CID 59908492
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate
CID 54061465
methyl 1-(2-ethylhexanoyl)piperidine-2-carboxylate
CID 113330634
tert-butyl (2S)-1-butanoylpiperidine-2-carboxylate
CID 139635911
(3R)-N-hydroxy-3-[(2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]octanamide
CID 142133700
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 86743723
tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate
CID 115537600
tert-butyl (2R)-1-[2-(carbamoylamino)propanoyl]pyrrolidine-2-carboxylate
CID 81002932

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate (CID 10766846) is tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate is CCCCCC(CC(=O)OCC(Cl)(Cl)Cl)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate?
The InChIKey is NUKGFHQQRZSEQO-LOACHALJSA-N. The full InChI is InChI=1S/C20H32Cl3NO5/c1-5-6-7-9-14(12-16(25)28-13-20(21,22)23)17(26)24-11-8-10-15(24)18(27)29-19(2,3)4/h14-15H,5-13H2,1-4H3/t14?,15-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate has a molecular weight of 472.84 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10766846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).