tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate

C16H29NO5 — CID 54043690

IUPACtert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate
SMILESCCOC(=O)CCOCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO5/c1-5-21-14(18)8-10-20-12-13-7-6-9-17(11-13)15(19)22-16(2,3)4/h13H,5-12H2,1-4H3
InChIKeyLOCCZUCQTYNUTD-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.60
Rot. Bonds6

About tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate

tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate (PubChem CID 54043690) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate
PubChem CID54043690
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Nametert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate
SMILESCCOC(=O)CCOCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO5/c1-5-21-14(18)8-10-20-12-13-7-6-9-17(11-13)15(19)22-16(2,3)4/h13H,5-12H2,1-4H3
InChIKeyLOCCZUCQTYNUTD-UHFFFAOYSA-N
XLogP2.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(3-methoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate
CID 83211000
tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate
CID 24730344
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate
CID 89323533
tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate
CID 83211375
tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 66563815
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate (CID 54043690) is tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate is CCOC(=O)CCOCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate?
The InChIKey is LOCCZUCQTYNUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-5-21-14(18)8-10-20-12-13-7-6-9-17(11-13)15(19)22-16(2,3)4/h13H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 54043690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).