tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate

C25H38N2O2 — CID 122641257

IUPACtert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate
SMILESC/C(=C\c1ccccc1)C1CC1NCC1CCN(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H38N2O2/c1-19(16-20-8-6-5-7-9-20)22-17-23(22)26-18-21-10-13-27(14-11-21)15-12-24(28)29-25(2,3)4/h5-9,16,21-23,26H,10-15,17-18H2,1-4H3/b19-16+
InChIKeyBYHDLVFZXOOMAR-KNTRCKAVSA-N
MW398.59 g/mol
LogP4.51
Rot. Bonds8

About tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate

tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate (PubChem CID 122641257) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate
PubChem CID122641257
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Nametert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate
SMILESC/C(=C\c1ccccc1)C1CC1NCC1CCN(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H38N2O2/c1-19(16-20-8-6-5-7-9-20)22-17-23(22)26-18-21-10-13-27(14-11-21)15-12-24(28)29-25(2,3)4/h5-9,16,21-23,26H,10-15,17-18H2,1-4H3/b19-16+
InChIKeyBYHDLVFZXOOMAR-KNTRCKAVSA-N
XLogP4.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate (CID 122641257) is tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate is C/C(=C\c1ccccc1)C1CC1NCC1CCN(CCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate?
The InChIKey is BYHDLVFZXOOMAR-KNTRCKAVSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-19(16-20-8-6-5-7-9-20)22-17-23(22)26-18-21-10-13-27(14-11-21)15-12-24(28)29-25(2,3)4/h5-9,16,21-23,26H,10-15,17-18H2,1-4H3/b19-16+.
What are the key properties of tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate?
tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate has a molecular weight of 398.59 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 122641257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).