(2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one

C27H33NO3 — CID 54122072

IUPAC(2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one
SMILESCOC=CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCCCC1
InChIInChI=1S/C27H33NO3/c1-30-18-8-11-24-26(19-25(29)27(24)28-16-6-3-7-17-28)31-20-21-12-14-23(15-13-21)22-9-4-2-5-10-22/h2,4-5,8-10,12-15,18,24,26-27H,3,6-7,11,16-17,19-20H2,1H3/t24-,26-,27+/m0/s1
InChIKeyNOKGWKGRIJWXHR-DOEKTCAHSA-N
MW419.57 g/mol
LogP5.23
Rot. Bonds8

About (2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one

(2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one (PubChem CID 54122072) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is (2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one
PubChem CID54122072
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name(2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one
SMILESCOC=CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCCCC1
InChIInChI=1S/C27H33NO3/c1-30-18-8-11-24-26(19-25(29)27(24)28-16-6-3-7-17-28)31-20-21-12-14-23(15-13-21)22-9-4-2-5-10-22/h2,4-5,8-10,12-15,18,24,26-27H,3,6-7,11,16-17,19-20H2,1H3/t24-,26-,27+/m0/s1
InChIKeyNOKGWKGRIJWXHR-DOEKTCAHSA-N
XLogP5.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 12786406
(Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
CID 70507196
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid
CID 12786379
(1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol
CID 70468208
1-[2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine
CID 70469622
7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 54463478
calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate)
CID 171042450
(Z)-7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70374535
sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium
CID 11214956
acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 13150680
1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 54364740
(1R)-5-[(4-phenylphenyl)methoxy]-7-piperidin-1-ylbicyclo[2.2.1]heptan-2-one
CID 22828570

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one?
The IUPAC name of (2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one (CID 54122072) is (2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one.
What is the SMILES notation for (2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one?
The canonical SMILES for (2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one is COC=CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCCCC1.
What is the InChIKey of (2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one?
The InChIKey is NOKGWKGRIJWXHR-DOEKTCAHSA-N. The full InChI is InChI=1S/C27H33NO3/c1-30-18-8-11-24-26(19-25(29)27(24)28-16-6-3-7-17-28)31-20-21-12-14-23(15-13-21)22-9-4-2-5-10-22/h2,4-5,8-10,12-15,18,24,26-27H,3,6-7,11,16-17,19-20H2,1H3/t24-,26-,27+/m0/s1.
What are the key properties of (2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one?
(2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one has a molecular weight of 419.57 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one is sourced from PubChem (CID 54122072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).