tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate

C16H24N2O5 — CID 57272527

IUPACtert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(O)n(CC=O)c2O)CC1
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(22)17-6-4-11(5-7-17)12-10-13(20)18(8-9-19)14(12)21/h9-11,20-21H,4-8H2,1-3H3
InChIKeyANCSBLMEQXVVPY-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate (PubChem CID 57272527) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate
PubChem CID57272527
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Nametert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(O)n(CC=O)c2O)CC1
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(22)17-6-4-11(5-7-17)12-10-13(20)18(8-9-19)14(12)21/h9-11,20-21H,4-8H2,1-3H3
InChIKeyANCSBLMEQXVVPY-UHFFFAOYSA-N
XLogP2.21
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-tert-butyl-2-hydroxyphenyl)piperidine-1-carboxylate
CID 171109282
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate
CID 167311933
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
tert-butyl 4-[2-(hydroxymethyl)furan-3-yl]piperidine-1-carboxylate
CID 58442831
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896
tert-butyl 4-[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]piperidine-1-carboxylate
CID 171369398
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate (CID 57272527) is tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(O)n(CC=O)c2O)CC1.
What is the InChIKey of tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate?
The InChIKey is ANCSBLMEQXVVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-16(2,3)23-15(22)17-6-4-11(5-7-17)12-10-13(20)18(8-9-19)14(12)21/h9-11,20-21H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 57272527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).