cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate

C31H45NO4 — CID 160512519

IUPACcyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate
SMILESO=C(/C=C/c1ccc(CN2CCC(CC[C@H](C(=O)OC3CCCC3)C3CCCCC3)CC2)cc1)CO
InChIInChI=1S/C31H45NO4/c33-23-28(34)16-14-24-10-12-26(13-11-24)22-32-20-18-25(19-21-32)15-17-30(27-6-2-1-3-7-27)31(35)36-29-8-4-5-9-29/h10-14,16,25,27,29-30,33H,1-9,15,17-23H2/b16-14+/t30-/m0/s1
InChIKeyQTFPHVDUQOITEG-TXBAALFESA-N
MW495.70 g/mol
LogP5.94
Rot. Bonds11

About cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate

cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate (PubChem CID 160512519) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate
PubChem CID160512519
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Namecyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate
SMILESO=C(/C=C/c1ccc(CN2CCC(CC[C@H](C(=O)OC3CCCC3)C3CCCCC3)CC2)cc1)CO
InChIInChI=1S/C31H45NO4/c33-23-28(34)16-14-24-10-12-26(13-11-24)22-32-20-18-25(19-21-32)15-17-30(27-6-2-1-3-7-27)31(35)36-29-8-4-5-9-29/h10-14,16,25,27,29-30,33H,1-9,15,17-23H2/b16-14+/t30-/m0/s1
InChIKeyQTFPHVDUQOITEG-TXBAALFESA-N
XLogP5.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate
CID 147653880
cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate
CID 158123320
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265
methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
CID 129121262
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 56983782
[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl] carbamate
CID 175174460
benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide
CID 145307580
(1-benzylpyrrolidin-3-yl) 2-cyclopentyl-2-phenylacetate
CID 117065975
2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]acetohydrazide
CID 105351597
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
methyl 2-amino-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanoate
CID 83983286

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate?
The IUPAC name of cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate (CID 160512519) is cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate.
What is the SMILES notation for cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate?
The canonical SMILES for cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate is O=C(/C=C/c1ccc(CN2CCC(CC[C@H](C(=O)OC3CCCC3)C3CCCCC3)CC2)cc1)CO.
What is the InChIKey of cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate?
The InChIKey is QTFPHVDUQOITEG-TXBAALFESA-N. The full InChI is InChI=1S/C31H45NO4/c33-23-28(34)16-14-24-10-12-26(13-11-24)22-32-20-18-25(19-21-32)15-17-30(27-6-2-1-3-7-27)31(35)36-29-8-4-5-9-29/h10-14,16,25,27,29-30,33H,1-9,15,17-23H2/b16-14+/t30-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate?
cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate has a molecular weight of 495.70 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate is sourced from PubChem (CID 160512519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).