tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol

C17H26ClNO3 — CID 174928815

IUPACtert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol
SMILESCC(C)(C)OC=O.OCc1ccc(C2CCNCC2)c(Cl)c1
InChIInChI=1S/C12H16ClNO.C5H10O2/c13-12-7-9(8-15)1-2-11(12)10-3-5-14-6-4-10;1-5(2,3)7-4-6/h1-2,7,10,14-15H,3-6,8H2;4H,1-3H3
InChIKeyCQWVSDXVCWGAPD-UHFFFAOYSA-N
MW327.85 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol

tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol (PubChem CID 174928815) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol.

Molecular Properties

Compound Nametert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol
PubChem CID174928815
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Nametert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol
SMILESCC(C)(C)OC=O.OCc1ccc(C2CCNCC2)c(Cl)c1
InChIInChI=1S/C12H16ClNO.C5H10O2/c13-12-7-9(8-15)1-2-11(12)10-3-5-14-6-4-10;1-5(2,3)7-4-6/h1-2,7,10,14-15H,3-6,8H2;4H,1-3H3
InChIKeyCQWVSDXVCWGAPD-UHFFFAOYSA-N
XLogP3.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl formate;4-[(4-piperidin-4-ylphenyl)methyl]morpholine
CID 175264705
tert-butyl formate;4-chloro-2-piperidin-4-ylpyridine
CID 174622968
tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone
CID 175329360
4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid
CID 130303228
tert-butyl formate;(4-methyl-2-piperidin-4-yl-1,3-thiazol-5-yl)methanol
CID 174585504
tert-butyl formate;4-(5-methyl-1H-pyrazol-3-yl)piperidine
CID 174800921
tert-butyl formate;5-piperidin-4-yl-1,2-oxazol-3-one
CID 174506032
tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol
CID 174435135
tert-butyl formate;4-(1H-pyrazol-4-yl)piperidine
CID 174736091
tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 174494902
tert-butyl formate;piperazine
CID 159581918
tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol
CID 160767417

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol?
The IUPAC name of tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol (CID 174928815) is tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol.
What is the SMILES notation for tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol?
The canonical SMILES for tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol is CC(C)(C)OC=O.OCc1ccc(C2CCNCC2)c(Cl)c1.
What is the InChIKey of tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol?
The InChIKey is CQWVSDXVCWGAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO.C5H10O2/c13-12-7-9(8-15)1-2-11(12)10-3-5-14-6-4-10;1-5(2,3)7-4-6/h1-2,7,10,14-15H,3-6,8H2;4H,1-3H3.
What are the key properties of tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol?
tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol has a molecular weight of 327.85 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;(3-chloro-4-piperidin-4-ylphenyl)methanol is sourced from PubChem (CID 174928815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).