tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate

C20H31N3O2 — CID 168513935

IUPACtert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccccc2N2CCCC2)CC1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)21-16-10-14-23(15-11-16)18-9-5-4-8-17(18)22-12-6-7-13-22/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,21,24)
InChIKeyNENXOWAFJIJIEE-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate (PubChem CID 168513935) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
PubChem CID168513935
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nametert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccccc2N2CCCC2)CC1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)21-16-10-14-23(15-11-16)18-9-5-4-8-17(18)22-12-6-7-13-22/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,21,24)
InChIKeyNENXOWAFJIJIEE-UHFFFAOYSA-N
XLogP3.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[2-(aminomethyl)phenyl]piperidin-4-yl]carbamate
CID 67417632
tert-butyl N-[1-(2-azidophenyl)piperidin-4-yl]carbamate
CID 169325609
tert-butyl N-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]carbamate
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tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
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tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate
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tert-butyl N-(1-quinoxalin-2-ylpiperidin-4-yl)carbamate
CID 71632141
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate
CID 19377890
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]carbamate
CID 46318296
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 170453843

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate (CID 168513935) is tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccccc2N2CCCC2)CC1.
What is the InChIKey of tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate?
The InChIKey is NENXOWAFJIJIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)21-16-10-14-23(15-11-16)18-9-5-4-8-17(18)22-12-6-7-13-22/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate has a molecular weight of 345.49 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 168513935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).