tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate

C23H31N3O3 — CID 71502739

IUPACtert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C#N)c(/C=C/N3CCCC3)c2)CC1
InChIInChI=1S/C23H31N3O3/c1-23(2,3)29-22(27)26-14-9-20(10-15-26)28-21-7-6-19(17-24)18(16-21)8-13-25-11-4-5-12-25/h6-8,13,16,20H,4-5,9-12,14-15H2,1-3H3/b13-8+
InChIKeyFZXQFLYRDPOSKF-MDWZMJQESA-N
MW397.52 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate (PubChem CID 71502739) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate
PubChem CID71502739
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nametert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C#N)c(/C=C/N3CCCC3)c2)CC1
InChIInChI=1S/C23H31N3O3/c1-23(2,3)29-22(27)26-14-9-20(10-15-26)28-21-7-6-19(17-24)18(16-21)8-13-25-11-4-5-12-25/h6-8,13,16,20H,4-5,9-12,14-15H2,1-3H3/b13-8+
InChIKeyFZXQFLYRDPOSKF-MDWZMJQESA-N
XLogP4.40
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
tert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate
CID 22100782
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate
CID 18542812
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate (CID 71502739) is tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(C#N)c(/C=C/N3CCCC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is FZXQFLYRDPOSKF-MDWZMJQESA-N. The full InChI is InChI=1S/C23H31N3O3/c1-23(2,3)29-22(27)26-14-9-20(10-15-26)28-21-7-6-19(17-24)18(16-21)8-13-25-11-4-5-12-25/h6-8,13,16,20H,4-5,9-12,14-15H2,1-3H3/b13-8+.
What are the key properties of tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 71502739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).