tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate

C24H29NO3 — CID 99902919

IUPACtert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccc(/C=C\c3ccccc3)cc2)C1
InChIInChI=1S/C24H29NO3/c1-24(2,3)28-23(26)25-17-7-10-22(18-25)27-21-15-13-20(14-16-21)12-11-19-8-5-4-6-9-19/h4-6,8-9,11-16,22H,7,10,17-18H2,1-3H3/b12-11-/t22-/m1/s1
InChIKeyVQCNGDSLHBXRBA-SSSWZJSRSA-N
MW379.50 g/mol
LogP5.64
Rot. Bonds4

About tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate (PubChem CID 99902919) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
PubChem CID99902919
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Nametert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccc(/C=C\c3ccccc3)cc2)C1
InChIInChI=1S/C24H29NO3/c1-24(2,3)28-23(26)25-17-7-10-22(18-25)27-21-15-13-20(14-16-21)12-11-19-8-5-4-6-9-19/h4-6,8-9,11-16,22H,7,10,17-18H2,1-3H3/b12-11-/t22-/m1/s1
InChIKeyVQCNGDSLHBXRBA-SSSWZJSRSA-N
XLogP5.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]-oxidoazanium
CID 142830467
tert-butyl 3-[4-(furan-2-yl)phenoxy]piperidine-1-carboxylate
CID 168528418
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
methyl 3-phenoxypiperidine-1-carboxylate
CID 110605413
1-methyl-3-[4-[(E)-2-phenylethenyl]phenoxy]piperidine
CID 134126069
tert-butyl (3R)-3-pyridin-2-yloxypiperidine-1-carboxylate
CID 71630688
tert-butyl 3-[3-(dimethylamino)phenoxy]piperidine-1-carboxylate
CID 24902463
tert-butyl 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
CID 53413839
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate (CID 99902919) is tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccc(/C=C\c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is VQCNGDSLHBXRBA-SSSWZJSRSA-N. The full InChI is InChI=1S/C24H29NO3/c1-24(2,3)28-23(26)25-17-7-10-22(18-25)27-21-15-13-20(14-16-21)12-11-19-8-5-4-6-9-19/h4-6,8-9,11-16,22H,7,10,17-18H2,1-3H3/b12-11-/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 99902919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).