tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate

C31H42N2O2 — CID 122649745

IUPACtert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate
SMILESCC(C)/C(=C\c1ccccc1)[C@@H]1CC1NC1CCN(Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C31H42N2O2/c1-22(2)27(19-23-9-7-6-8-10-23)28-20-29(28)32-26-15-17-33(18-16-26)21-24-11-13-25(14-12-24)30(34)35-31(3,4)5/h6-14,19,22,26,28-29,32H,15-18,20-21H2,1-5H3/b27-19+/t28-,29?/m0/s1
InChIKeyZRSKNXMMZHYABF-ZFPBECSBSA-N
MW474.69 g/mol
LogP6.32
Rot. Bonds8

About tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate

tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate (PubChem CID 122649745) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate
PubChem CID122649745
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Nametert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate
SMILESCC(C)/C(=C\c1ccccc1)[C@@H]1CC1NC1CCN(Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C31H42N2O2/c1-22(2)27(19-23-9-7-6-8-10-23)28-20-29(28)32-26-15-17-33(18-16-26)21-24-11-13-25(14-12-24)30(34)35-31(3,4)5/h6-14,19,22,26,28-29,32H,15-18,20-21H2,1-5H3/b27-19+/t28-,29?/m0/s1
InChIKeyZRSKNXMMZHYABF-ZFPBECSBSA-N
XLogP6.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 122641282
4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
CID 122640940
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 122442954
5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride
CID 122641315
4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride
CID 122641323
3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 138711276
1-benzyl-N-(2-methylcyclopropyl)piperidin-4-amine
CID 62396493
4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride
CID 138677663
tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
CID 162035054
2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetic acid
CID 122641059
methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride
CID 122641007

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate (CID 122649745) is tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate is CC(C)/C(=C\c1ccccc1)[C@@H]1CC1NC1CCN(Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate?
The InChIKey is ZRSKNXMMZHYABF-ZFPBECSBSA-N. The full InChI is InChI=1S/C31H42N2O2/c1-22(2)27(19-23-9-7-6-8-10-23)28-20-29(28)32-26-15-17-33(18-16-26)21-24-11-13-25(14-12-24)30(34)35-31(3,4)5/h6-14,19,22,26,28-29,32H,15-18,20-21H2,1-5H3/b27-19+/t28-,29?/m0/s1.
What are the key properties of tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate?
tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate has a molecular weight of 474.69 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 122649745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).