tert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate

C14H23N3O2 — CID 67272779

IUPACtert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1CC=CC#N
InChIInChI=1S/C14H23N3O2/c1-12-11-17(13(18)19-14(2,3)4)10-9-16(12)8-6-5-7-15/h5-6,12H,8-11H2,1-4H3/t12-/m0/s1
InChIKeyVFPPTXZVOPQMHZ-LBPRGKRZSA-N
MW265.36 g/mol
LogP2.01
Rot. Bonds2

About tert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate (PubChem CID 67272779) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is tert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate
PubChem CID67272779
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nametert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1CC=CC#N
InChIInChI=1S/C14H23N3O2/c1-12-11-17(13(18)19-14(2,3)4)10-9-16(12)8-6-5-7-15/h5-6,12H,8-11H2,1-4H3/t12-/m0/s1
InChIKeyVFPPTXZVOPQMHZ-LBPRGKRZSA-N
XLogP2.01
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate (CID 67272779) is tert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1CC=CC#N.
What is the InChIKey of tert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is VFPPTXZVOPQMHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-12-11-17(13(18)19-14(2,3)4)10-9-16(12)8-6-5-7-15/h5-6,12H,8-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 265.36 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(3-cyanoprop-2-enyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67272779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).