tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate

C18H26ClNO4 — CID 155220782

IUPACtert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCOc1cc(Cl)cc(C(O)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H26ClNO4/c1-18(2,3)24-17(22)20-7-5-12(6-8-20)16(21)13-9-14(19)11-15(10-13)23-4/h9-12,16,21H,5-8H2,1-4H3
InChIKeyKLNPEQXYJNTPIO-UHFFFAOYSA-N
MW355.86 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate

tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 155220782) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID155220782
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Nametert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCOc1cc(Cl)cc(C(O)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H26ClNO4/c1-18(2,3)24-17(22)20-7-5-12(6-8-20)16(21)13-9-14(19)11-15(10-13)23-4/h9-12,16,21H,5-8H2,1-4H3
InChIKeyKLNPEQXYJNTPIO-UHFFFAOYSA-N
XLogP4.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498875
tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate
CID 145283114
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 170931453
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[hydroxy-(6-methyl-3-pyridinyl)methyl]piperidine-1-carboxylate;ethane
CID 163385940
tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate
CID 155220695
tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 73304645
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate
CID 86336771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate (CID 155220782) is tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate is COc1cc(Cl)cc(C(O)C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is KLNPEQXYJNTPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-18(2,3)24-17(22)20-7-5-12(6-8-20)16(21)13-9-14(19)11-15(10-13)23-4/h9-12,16,21H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 355.86 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 155220782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).