tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate

C25H38ClFN2O2 — CID 58222119

IUPACtert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate
SMILESCCC(Cc1cc(Cl)ccc1C1CCN(C(=O)OC(C)(C)C)CC1)CN1CC[C@@H](F)C1
InChIInChI=1S/C25H38ClFN2O2/c1-5-18(16-28-11-10-22(27)17-28)14-20-15-21(26)6-7-23(20)19-8-12-29(13-9-19)24(30)31-25(2,3)4/h6-7,15,18-19,22H,5,8-14,16-17H2,1-4H3/t18?,22-/m1/s1
InChIKeyRPOCFQSWPIJUBW-LMNIDFBRSA-N
MW453.04 g/mol
LogP6.07
Rot. Bonds6

About tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate (PubChem CID 58222119) has the molecular formula C25H38ClFN2O2 and a molecular weight of 453.04 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate
PubChem CID58222119
Molecular FormulaC25H38ClFN2O2
Molecular Weight453.04 g/mol
Exact Mass452.26
IUPAC Nametert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate
SMILESCCC(Cc1cc(Cl)ccc1C1CCN(C(=O)OC(C)(C)C)CC1)CN1CC[C@@H](F)C1
InChIInChI=1S/C25H38ClFN2O2/c1-5-18(16-28-11-10-22(27)17-28)14-20-15-21(26)6-7-23(20)19-8-12-29(13-9-19)24(30)31-25(2,3)4/h6-7,15,18-19,22H,5,8-14,16-17H2,1-4H3/t18?,22-/m1/s1
InChIKeyRPOCFQSWPIJUBW-LMNIDFBRSA-N
XLogP6.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.04
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate (CID 58222119) is tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate is CCC(Cc1cc(Cl)ccc1C1CCN(C(=O)OC(C)(C)C)CC1)CN1CC[C@@H](F)C1.
What is the InChIKey of tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate?
The InChIKey is RPOCFQSWPIJUBW-LMNIDFBRSA-N. The full InChI is InChI=1S/C25H38ClFN2O2/c1-5-18(16-28-11-10-22(27)17-28)14-20-15-21(26)6-7-23(20)19-8-12-29(13-9-19)24(30)31-25(2,3)4/h6-7,15,18-19,22H,5,8-14,16-17H2,1-4H3/t18?,22-/m1/s1.
What are the key properties of tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate has a molecular weight of 453.04 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58222119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).