tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate

C14H22N2O4 — CID 90155873

IUPACtert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCC(=O)CC#N)CC1
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-13(18)16-8-5-12(6-9-16)19-10-11(17)4-7-15/h12H,4-6,8-10H2,1-3H3
InChIKeySAHWSFWQFBDEPD-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.89
Rot. Bonds4

About tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate

tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate (PubChem CID 90155873) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate
PubChem CID90155873
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nametert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCC(=O)CC#N)CC1
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-13(18)16-8-5-12(6-9-16)19-10-11(17)4-7-15/h12H,4-6,8-10H2,1-3H3
InChIKeySAHWSFWQFBDEPD-UHFFFAOYSA-N
XLogP1.89
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyacetate
CID 6987532
tert-butyl 4-(2-methylprop-2-enoxy)piperidine-1-carboxylate
CID 129278353
tert-butyl 4-(2-aminoprop-2-enoxy)piperidine-1-carboxylate
CID 143388075
tert-butyl 4-(2-hydroxy-2-methylpropoxy)piperidine-1-carboxylate
CID 70848320
tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate
CID 154957626
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776
tert-butyl 4-[(2R)-1-cyanopropan-2-yl]oxypiperidine-1-carboxylate
CID 155751765
tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate
CID 91097906
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethoxy]acetic acid
CID 139578894
tert-butyl 4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
CID 46941891
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 155783169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate (CID 90155873) is tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCC(=O)CC#N)CC1.
What is the InChIKey of tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate?
The InChIKey is SAHWSFWQFBDEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,3)20-13(18)16-8-5-12(6-9-16)19-10-11(17)4-7-15/h12H,4-6,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate?
tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate is sourced from PubChem (CID 90155873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).