tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate

C12H23NO3 — CID 60768604

IUPACtert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(CO)CC1
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)8-13-6-4-10(9-14)5-7-13/h10,14H,4-9H2,1-3H3
InChIKeyPHKRMCVISQLMQF-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.03
Rot. Bonds3

About tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate

tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate (PubChem CID 60768604) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate
PubChem CID60768604
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(CO)CC1
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)8-13-6-4-10(9-14)5-7-13/h10,14H,4-9H2,1-3H3
InChIKeyPHKRMCVISQLMQF-UHFFFAOYSA-N
XLogP1.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-(Ethoxycarbonyl)piperidin-1-yl)acetic acid
CID 52903749
1-[2-(Tert-butoxy)-2-oxoethyl]piperidine-4-carboxylic acid
CID 18404616
Sodium 2-(4-(hydroxymethyl)piperidin-1-yl)acetate
CID 45792241
Ethyl 2-(3-hydroxypiperidin-1-yl)acetate
CID 50988010
Ethyl (4-methylpiperidin-1-yl)acetate
CID 22197704
Ethyl 2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]acetate
CID 109885043
Butyl 2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]acetate
CID 109885257
2-Methylpropyl 2-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]acetate
CID 109984109
Ethyl 2-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propanoate
CID 112326749
Tert-butyl 2-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propanoate
CID 112326799
Ethyl 2-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]acetate
CID 112326800
Butyl 2-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propanoate
CID 112326899

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate (CID 60768604) is tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(CO)CC1.
What is the InChIKey of tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate?
The InChIKey is PHKRMCVISQLMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)8-13-6-4-10(9-14)5-7-13/h10,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate?
tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate has a molecular weight of 229.32 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]acetate is sourced from PubChem (CID 60768604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).