1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine

C20H31FN2 — CID 18335090

IUPAC1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine
SMILESCC(C)(C)C1CNCC1CN1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H31FN2/c1-20(2,3)19-13-22-12-17(19)14-23-10-8-16(9-11-23)15-4-6-18(21)7-5-15/h4-7,16-17,19,22H,8-14H2,1-3H3
InChIKeyMHADYCBWTKYOPS-UHFFFAOYSA-N
MW318.48 g/mol
LogP3.89
Rot. Bonds3

About 1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine

1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine (PubChem CID 18335090) has the molecular formula C20H31FN2 and a molecular weight of 318.48 g/mol. Its IUPAC name is 1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine.

Molecular Properties

Compound Name1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine
PubChem CID18335090
Molecular FormulaC20H31FN2
Molecular Weight318.48 g/mol
Exact Mass318.25
IUPAC Name1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine
SMILESCC(C)(C)C1CNCC1CN1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H31FN2/c1-20(2,3)19-13-22-12-17(19)14-23-10-8-16(9-11-23)15-4-6-18(21)7-5-15/h4-7,16-17,19,22H,8-14H2,1-3H3
InChIKeyMHADYCBWTKYOPS-UHFFFAOYSA-N
XLogP3.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine?
The IUPAC name of 1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine (CID 18335090) is 1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine.
What is the SMILES notation for 1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine?
The canonical SMILES for 1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine is CC(C)(C)C1CNCC1CN1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine?
The InChIKey is MHADYCBWTKYOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2/c1-20(2,3)19-13-22-12-17(19)14-23-10-8-16(9-11-23)15-4-6-18(21)7-5-15/h4-7,16-17,19,22H,8-14H2,1-3H3.
What are the key properties of 1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine?
1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine has a molecular weight of 318.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperidine is sourced from PubChem (CID 18335090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).