tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate

C22H31FN2O3 — CID 58222063

IUPACtert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H31FN2O3/c1-22(2,3)28-21(27)25-12-8-16(9-13-25)19-15-18(23)7-6-17(19)14-20(26)24-10-4-5-11-24/h6-7,15-16H,4-5,8-14H2,1-3H3
InChIKeyRHPKZXPUKPNCRF-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate (PubChem CID 58222063) has the molecular formula C22H31FN2O3 and a molecular weight of 390.50 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate
PubChem CID58222063
Molecular FormulaC22H31FN2O3
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Nametert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H31FN2O3/c1-22(2,3)28-21(27)25-12-8-16(9-13-25)19-15-18(23)7-6-17(19)14-20(26)24-10-4-5-11-24/h6-7,15-16H,4-5,8-14H2,1-3H3
InChIKeyRHPKZXPUKPNCRF-UHFFFAOYSA-N
XLogP4.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 59327647
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CID 118483512
tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate
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tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate
CID 58221982
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
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tert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate
CID 51247475
tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637
tert-butyl 4-(5-tert-butyl-2-hydroxyphenyl)piperidine-1-carboxylate
CID 171109282
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
tert-butyl 4-[5-fluoro-2-(hydrazinecarbonyl)-3-pyridinyl]piperidine-1-carboxylate
CID 171092418
tert-butyl 4-[1-[(2,4-difluorophenyl)methoxy]pyrazol-3-yl]piperidine-1-carboxylate
CID 164914492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate (CID 58222063) is tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2CC(=O)N2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is RHPKZXPUKPNCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O3/c1-22(2,3)28-21(27)25-12-8-16(9-13-25)19-15-18(23)7-6-17(19)14-20(26)24-10-4-5-11-24/h6-7,15-16H,4-5,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 390.50 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58222063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).