tert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate

C23H35N3O4 — CID 51952124

IUPACtert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate
SMILESC[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)o1
InChIInChI=1S/C23H35N3O4/c1-17-16-19(17)20-8-6-18(29-20)7-9-21(27)24-10-5-11-25-12-14-26(15-13-25)22(28)30-23(2,3)4/h6-9,17,19H,5,10-16H2,1-4H3,(H,24,27)/b9-7+/t17-,19-/m0/s1
InChIKeyBRNMUYUTPMOACZ-VDWITTOHSA-N
MW417.55 g/mol
LogP3.48
Rot. Bonds7

About tert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 51952124) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate
PubChem CID51952124
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nametert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate
SMILESC[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)o1
InChIInChI=1S/C23H35N3O4/c1-17-16-19(17)20-8-6-18(29-20)7-9-21(27)24-10-5-11-25-12-14-26(15-13-25)22(28)30-23(2,3)4/h6-9,17,19H,5,10-16H2,1-4H3,(H,24,27)/b9-7+/t17-,19-/m0/s1
InChIKeyBRNMUYUTPMOACZ-VDWITTOHSA-N
XLogP3.48
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate (CID 51952124) is tert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate is C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)o1.
What is the InChIKey of tert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is BRNMUYUTPMOACZ-VDWITTOHSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-17-16-19(17)20-8-6-18(29-20)7-9-21(27)24-10-5-11-25-12-14-26(15-13-25)22(28)30-23(2,3)4/h6-9,17,19H,5,10-16H2,1-4H3,(H,24,27)/b9-7+/t17-,19-/m0/s1.
What are the key properties of tert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[(E)-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 51952124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).