tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate

C18H28N2O4 — CID 71630099

IUPACtert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOCC(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-10-6-14(7-11-20)8-12-23-13-16(21)15-5-4-9-19-15/h4-5,9,14,19H,6-8,10-13H2,1-3H3
InChIKeyLCCPQLKEQNZFOI-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.25
Rot. Bonds6

About tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate (PubChem CID 71630099) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
PubChem CID71630099
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOCC(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-10-6-14(7-11-20)8-12-23-13-16(21)15-5-4-9-19-15/h4-5,9,14,19H,6-8,10-13H2,1-3H3
InChIKeyLCCPQLKEQNZFOI-UHFFFAOYSA-N
XLogP3.25
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 97175994
tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 71630213
tert-butyl 4-[2-(2-oxo-1H-pyridin-3-yl)ethyl]piperidine-1-carboxylate
CID 19380941
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]butanoic acid
CID 54240030
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate
CID 162054470
tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate
CID 97175827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate (CID 71630099) is tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCOCC(=O)c2ccc[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is LCCPQLKEQNZFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-10-6-14(7-11-20)8-12-23-13-16(21)15-5-4-9-19-15/h4-5,9,14,19H,6-8,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71630099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).