acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine

C14H30N2O4 — CID 159777318

IUPACacetic acid;tert-butyl formate;3-ethylpiperidin-4-amine
SMILESCC(=O)O.CC(C)(C)OC=O.CCC1CNCCC1N
InChIInChI=1S/C7H16N2.C5H10O2.C2H4O2/c1-2-6-5-9-4-3-7(6)8;1-5(2,3)7-4-6;1-2(3)4/h6-7,9H,2-5,8H2,1H3;4H,1-3H3;1H3,(H,3,4)
InChIKeyUZQNSUPOJGBFSJ-UHFFFAOYSA-N
MW290.40 g/mol
LogP1.38
Rot. Bonds2

About acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine

acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine (PubChem CID 159777318) has the molecular formula C14H30N2O4 and a molecular weight of 290.40 g/mol. Its IUPAC name is acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine.

Molecular Properties

Compound Nameacetic acid;tert-butyl formate;3-ethylpiperidin-4-amine
PubChem CID159777318
Molecular FormulaC14H30N2O4
Molecular Weight290.40 g/mol
Exact Mass290.22
IUPAC Nameacetic acid;tert-butyl formate;3-ethylpiperidin-4-amine
SMILESCC(=O)O.CC(C)(C)OC=O.CCC1CNCCC1N
InChIInChI=1S/C7H16N2.C5H10O2.C2H4O2/c1-2-6-5-9-4-3-7(6)8;1-5(2,3)7-4-6;1-2(3)4/h6-7,9H,2-5,8H2,1H3;4H,1-3H3;1H3,(H,3,4)
InChIKeyUZQNSUPOJGBFSJ-UHFFFAOYSA-N
XLogP1.38
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(tert-butyl formate);pyrrolidine-3-carboxamide
CID 175304917
tert-butyl formate;pyrrolidine-3-carbohydrazide
CID 174810054
tert-butyl formate;carbamic acid;piperazine
CID 174978332
tert-butyl formate;(2S)-2-ethylpiperazine
CID 174740431
(3R,4R)-4-aminopyrrolidin-3-ol;tert-butyl formate
CID 174893952
tert-butyl formate;1-pyrrolidin-3-ylethanol
CID 175295526
tert-butyl formate;(3R)-piperidin-3-ol
CID 158926595
tert-butyl formate;piperidin-4-ylmethanamine;hydrochloride
CID 174583212
methyl 2-(3-ethylpiperidin-4-yl)acetate
CID 57098006
tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol
CID 174718182
tert-butyl formate;piperazine
CID 159581918
tert-butyl formate;[(2S)-piperazin-2-yl]methanol
CID 159575377

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine?
The IUPAC name of acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine (CID 159777318) is acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine.
What is the SMILES notation for acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine?
The canonical SMILES for acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine is CC(=O)O.CC(C)(C)OC=O.CCC1CNCCC1N.
What is the InChIKey of acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine?
The InChIKey is UZQNSUPOJGBFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2.C5H10O2.C2H4O2/c1-2-6-5-9-4-3-7(6)8;1-5(2,3)7-4-6;1-2(3)4/h6-7,9H,2-5,8H2,1H3;4H,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine?
acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine has a molecular weight of 290.40 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine is sourced from PubChem (CID 159777318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).