tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate

C16H27NO3 — CID 176906078

IUPACtert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(N2CC(C=O)C2)CC1
InChIInChI=1S/C16H27NO3/c1-16(2,3)20-15(19)8-12-4-6-14(7-5-12)17-9-13(10-17)11-18/h11-14H,4-10H2,1-3H3
InChIKeyLJPNKLHONZFKKY-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate

tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate (PubChem CID 176906078) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate
PubChem CID176906078
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(N2CC(C=O)C2)CC1
InChIInChI=1S/C16H27NO3/c1-16(2,3)20-15(19)8-12-4-6-14(7-5-12)17-9-13(10-17)11-18/h11-14H,4-10H2,1-3H3
InChIKeyLJPNKLHONZFKKY-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-formylcyclohexyl)acetate
CID 86602219
tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate
CID 58235996
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
tert-butyl 2-(3-formyloxycyclobutyl)acetate
CID 174976723
tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate
CID 157377003
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170038302
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]acetic acid
CID 86722948
prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 164579703
1-azabicyclo[2.2.0]hexane;tert-butyl carbamate;hydrochloride
CID 174531198
tert-butyl 2-(2-azaspiro[3.5]nonan-7-yl)acetate
CID 176906333
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate (CID 176906078) is tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate is CC(C)(C)OC(=O)CC1CCC(N2CC(C=O)C2)CC1.
What is the InChIKey of tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate?
The InChIKey is LJPNKLHONZFKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-16(2,3)20-15(19)8-12-4-6-14(7-5-12)17-9-13(10-17)11-18/h11-14H,4-10H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate?
tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate has a molecular weight of 281.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate is sourced from PubChem (CID 176906078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).