tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate

C22H33ClN2O3 — CID 58222002

IUPACtert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2OCCN2CCCC2)CC1
InChIInChI=1S/C22H33ClN2O3/c1-22(2,3)28-21(26)25-12-8-17(9-13-25)19-7-6-18(23)16-20(19)27-15-14-24-10-4-5-11-24/h6-7,16-17H,4-5,8-15H2,1-3H3
InChIKeyGNTUMENGUISEHA-UHFFFAOYSA-N
MW408.97 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate (PubChem CID 58222002) has the molecular formula C22H33ClN2O3 and a molecular weight of 408.97 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
PubChem CID58222002
Molecular FormulaC22H33ClN2O3
Molecular Weight408.97 g/mol
Exact Mass408.22
IUPAC Nametert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2OCCN2CCCC2)CC1
InChIInChI=1S/C22H33ClN2O3/c1-22(2,3)28-21(26)25-12-8-17(9-13-25)19-7-6-18(23)16-20(19)27-15-14-24-10-4-5-11-24/h6-7,16-17H,4-5,8-15H2,1-3H3
InChIKeyGNTUMENGUISEHA-UHFFFAOYSA-N
XLogP4.93
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene
CID 143553453
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71170931
tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967
tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate
CID 58222125
tert-butyl 4-[2-[(1S)-1-acetamidoethyl]-4-chlorophenyl]piperidine-1-carboxylate
CID 11668043
(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid
CID 25175589
tert-butyl 4-[1-(3-chlorophenyl)-4-(2-pyrrolidin-1-ylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280505
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[1-(3-chlorophenyl)-4-(2-piperidin-1-ylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280506
tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
CID 67955124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate (CID 58222002) is tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2OCCN2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is GNTUMENGUISEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O3/c1-22(2,3)28-21(26)25-12-8-17(9-13-25)19-7-6-18(23)16-20(19)27-15-14-24-10-4-5-11-24/h6-7,16-17H,4-5,8-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 408.97 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58222002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).