tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate

C21H32N2O2 — CID 97136656

IUPACtert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCN(C2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H32N2O2/c1-21(2,3)25-20(24)18-9-14-23(16-18)19-10-12-22(13-11-19)15-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3/t18-/m1/s1
InChIKeyUNWHCTMDYJWQSA-GOSISDBHSA-N
MW344.50 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate

tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate (PubChem CID 97136656) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate
PubChem CID97136656
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Nametert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCN(C2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H32N2O2/c1-21(2,3)25-20(24)18-9-14-23(16-18)19-10-12-22(13-11-19)15-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3/t18-/m1/s1
InChIKeyUNWHCTMDYJWQSA-GOSISDBHSA-N
XLogP3.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252
methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 4657219
tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate
CID 130251446
tert-butyl (1-benzylpiperidin-4-yl)arsanylformate
CID 173186373
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001
fluoro 1-benzylpyrrolidine-3-carboxylate
CID 143050363
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 122442954

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate (CID 97136656) is tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCN(C2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate?
The InChIKey is UNWHCTMDYJWQSA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-21(2,3)25-20(24)18-9-14-23(16-18)19-10-12-22(13-11-19)15-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate?
tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 97136656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).