cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C28H42N2O5 — CID 159037535

IUPACcyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@H](NC1CCN(Cc2ccc(/C=C/C(=O)CO)cc2)CC1)C(=O)OC1CCCC1
InChIInChI=1S/C28H42N2O5/c1-28(2,3)34-20-26(27(33)35-25-6-4-5-7-25)29-23-14-16-30(17-15-23)18-22-10-8-21(9-11-22)12-13-24(32)19-31/h8-13,23,25-26,29,31H,4-7,14-20H2,1-3H3/b13-12+/t26-/m0/s1
InChIKeyJVQHFFBKIGBBSH-JYSHFMIGSA-N
MW486.65 g/mol
LogP3.48
Rot. Bonds11

About cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 159037535) has the molecular formula C28H42N2O5 and a molecular weight of 486.65 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID159037535
Molecular FormulaC28H42N2O5
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC Namecyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@H](NC1CCN(Cc2ccc(/C=C/C(=O)CO)cc2)CC1)C(=O)OC1CCCC1
InChIInChI=1S/C28H42N2O5/c1-28(2,3)34-20-26(27(33)35-25-6-4-5-7-25)29-23-14-16-30(17-15-23)18-22-10-8-21(9-11-22)12-13-24(32)19-31/h8-13,23,25-26,29,31H,4-7,14-20H2,1-3H3/b13-12+/t26-/m0/s1
InChIKeyJVQHFFBKIGBBSH-JYSHFMIGSA-N
XLogP3.48
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

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Related Compounds

cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate
CID 160512519
cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87239840
cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 159925279
tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate
CID 14997630
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
methyl 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]butanoate
CID 119050461
cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate
CID 147653880
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
CID 129121262
1-benzyl-N-[[4-(2-phenylethenyl)phenyl]methyl]piperidin-4-amine
CID 70166037
1-benzyl-N-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-amine
CID 10177971

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 159037535) is cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OC[C@H](NC1CCN(Cc2ccc(/C=C/C(=O)CO)cc2)CC1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is JVQHFFBKIGBBSH-JYSHFMIGSA-N. The full InChI is InChI=1S/C28H42N2O5/c1-28(2,3)34-20-26(27(33)35-25-6-4-5-7-25)29-23-14-16-30(17-15-23)18-22-10-8-21(9-11-22)12-13-24(32)19-31/h8-13,23,25-26,29,31H,4-7,14-20H2,1-3H3/b13-12+/t26-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 486.65 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 159037535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).