tert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate

C17H32N2O3 — CID 170985310

IUPACtert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate
SMILESCC(CCO)N1CCCC(C2CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C17H32N2O3/c1-13(7-9-20)18-8-5-6-14(10-18)15-11-19(12-15)16(21)22-17(2,3)4/h13-15,20H,5-12H2,1-4H3
InChIKeyQQFKUGWWWGPKGR-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.34
Rot. Bonds4

About tert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate (PubChem CID 170985310) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate
PubChem CID170985310
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate
SMILESCC(CCO)N1CCCC(C2CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C17H32N2O3/c1-13(7-9-20)18-8-5-6-14(10-18)15-11-19(12-15)16(21)22-17(2,3)4/h13-15,20H,5-12H2,1-4H3
InChIKeyQQFKUGWWWGPKGR-UHFFFAOYSA-N
XLogP2.34
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2R)-4-hydroxybutan-2-yl]piperazine-1-carboxylate
CID 70034747
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3-[(3R)-1-(2-hydroxypropyl)piperidin-3-yl]azetidine-1-carboxylate
CID 134211121
tert-butyl 4-[1-(1-ethoxy-1-oxopropan-2-yl)piperidin-3-yl]piperidine-1-carboxylate
CID 169290062
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CID 63788488
tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 130746814
tert-butyl 4-[(2R)-5-hydroxypentan-2-yl]piperazine-1-carboxylate
CID 124907642
tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 155324247
tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 22594529
tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate
CID 97174990
tert-butyl (3R)-3-[(3R)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 125041566
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate (CID 170985310) is tert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate is CC(CCO)N1CCCC(C2CN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate?
The InChIKey is QQFKUGWWWGPKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-13(7-9-20)18-8-5-6-14(10-18)15-11-19(12-15)16(21)22-17(2,3)4/h13-15,20H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 170985310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).