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

C21H32ClNO3 — CID 58222125

IUPACtert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate
SMILESCCC(CO)Cc1cc(Cl)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32ClNO3/c1-5-15(14-24)12-17-13-18(22)6-7-19(17)16-8-10-23(11-9-16)20(25)26-21(2,3)4/h6-7,13,15-16,24H,5,8-12,14H2,1-4H3
InChIKeyGHCRUWKTGLGJKF-UHFFFAOYSA-N
MW381.94 g/mol
LogP5.02
Rot. Bonds5

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

tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate (PubChem CID 58222125) has the molecular formula C21H32ClNO3 and a molecular weight of 381.94 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate
PubChem CID58222125
Molecular FormulaC21H32ClNO3
Molecular Weight381.94 g/mol
Exact Mass381.21
IUPAC Nametert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate
SMILESCCC(CO)Cc1cc(Cl)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32ClNO3/c1-5-15(14-24)12-17-13-18(22)6-7-19(17)16-8-10-23(11-9-16)20(25)26-21(2,3)4/h6-7,13,15-16,24H,5,8-12,14H2,1-4H3
InChIKeyGHCRUWKTGLGJKF-UHFFFAOYSA-N
XLogP5.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.94
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate
CID 58221982
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[2-[(1S)-1-acetamidoethyl]-4-chlorophenyl]piperidine-1-carboxylate
CID 11668043
tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
CID 58222002
tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647206
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[1-(3-chlorophenyl)propylsulfamoyl]piperidine-1-carboxylate
CID 140745912
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate (CID 58222125) is tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate is CCC(CO)Cc1cc(Cl)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate?
The InChIKey is GHCRUWKTGLGJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO3/c1-5-15(14-24)12-17-13-18(22)6-7-19(17)16-8-10-23(11-9-16)20(25)26-21(2,3)4/h6-7,13,15-16,24H,5,8-12,14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate has a molecular weight of 381.94 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58222125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).