1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid

C16H22F4N2O5 — CID 166454784

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C(=O)N2CC(F)(F)C(F)(F)C2)CC1
InChIInChI=1S/C16H22F4N2O5/c1-13(2,3)27-12(26)21-6-4-14(5-7-21,11(24)25)10(23)22-8-15(17,18)16(19,20)9-22/h4-9H2,1-3H3,(H,24,25)
InChIKeyBHWGRLDACTZAKZ-UHFFFAOYSA-N
MW398.35 g/mol
LogP2.20
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid (PubChem CID 166454784) has the molecular formula C16H22F4N2O5 and a molecular weight of 398.35 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
PubChem CID166454784
Molecular FormulaC16H22F4N2O5
Molecular Weight398.35 g/mol
Exact Mass398.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C(=O)N2CC(F)(F)C(F)(F)C2)CC1
InChIInChI=1S/C16H22F4N2O5/c1-13(2,3)27-12(26)21-6-4-14(5-7-21,11(24)25)10(23)22-8-15(17,18)16(19,20)9-22/h4-9H2,1-3H3,(H,24,25)
InChIKeyBHWGRLDACTZAKZ-UHFFFAOYSA-N
XLogP2.20
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(Tert-butoxy)carbonyl]-3-(2,2-difluoroethyl)pyrrolidine-3-carboxylic acid
CID 79426040
4-(2,2-Difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 166454672
1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate
CID 166454705
3-(1,1-Difluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 176350449
1-[(2-Methylpropan-2-yl)oxycarbonyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 79425833
1-Tert-butoxycarbonyl-3-ethyl-4,4-difluoro-pyrrolidine-3-carboxylic acid
CID 91811035
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylic acid
CID 166454737
1-[[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690412
4-Carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59486918
4-(Dimethylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 172761358
1-(1-(tert-Butoxycarbonyl)piperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 168300152

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid (CID 166454784) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(C(=O)N2CC(F)(F)C(F)(F)C2)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is BHWGRLDACTZAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4N2O5/c1-13(2,3)27-12(26)21-6-4-14(5-7-21,11(24)25)10(23)22-8-15(17,18)16(19,20)9-22/h4-9H2,1-3H3,(H,24,25).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 398.35 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 166454784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).