tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate

C18H26ClNO2 — CID 138608833

IUPACtert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
SMILESCc1cc(Cl)ccc1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26ClNO2/c1-13-11-16(19)6-5-15(13)12-14-7-9-20(10-8-14)17(21)22-18(2,3)4/h5-6,11,14H,7-10,12H2,1-4H3
InChIKeyJGYIWVONSZBFPQ-UHFFFAOYSA-N
MW323.86 g/mol
LogP4.84
Rot. Bonds2

About tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 138608833) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
PubChem CID138608833
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Nametert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
SMILESCc1cc(Cl)ccc1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26ClNO2/c1-13-11-16(19)6-5-15(13)12-14-7-9-20(10-8-14)17(21)22-18(2,3)4/h5-6,11,14H,7-10,12H2,1-4H3
InChIKeyJGYIWVONSZBFPQ-UHFFFAOYSA-N
XLogP4.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 155535886
Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
tert-Butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate
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CID 66713018
4-(4-Chloro-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 27281794
tert-Butyl 4-(3-chlorophenyl)-4-cyanopiperidine-1-carboxylate
CID 49760302
Tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 58412958
7-Chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 154699667
1-Boc-3-(o-tolyl)piperidine
CID 134967337
Tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
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Ethyl 3-(4-chlorophenyl)azepane-1-carboxylate
CID 76150252
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CID 15751428

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate (CID 138608833) is tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate is Cc1cc(Cl)ccc1CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is JGYIWVONSZBFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO2/c1-13-11-16(19)6-5-15(13)12-14-7-9-20(10-8-14)17(21)22-18(2,3)4/h5-6,11,14H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 323.86 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 138608833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).