tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate

C21H33N3O2 — CID 90708252

IUPACtert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H33N3O2/c1-21(2,3)26-20(25)22-18-9-14-24(16-18)19-10-12-23(13-11-19)15-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,22,25)
InChIKeyRESRQUHKDRAWIN-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 90708252) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID90708252
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Nametert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C21H33N3O2/c1-21(2,3)26-20(25)22-18-9-14-24(16-18)19-10-12-23(13-11-19)15-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,22,25)
InChIKeyRESRQUHKDRAWIN-UHFFFAOYSA-N
XLogP3.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate
CID 97136656
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate (CID 90708252) is tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is RESRQUHKDRAWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-21(2,3)26-20(25)22-18-9-14-24(16-18)19-10-12-23(13-11-19)15-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 359.51 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90708252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).