tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate

C28H36ClNO4 — CID 163788140

IUPACtert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate
SMILESC=CCCC(O)(c1cccc(Cl)c1-c1cccc(CC)c1)[C@H]1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C28H36ClNO4/c1-6-8-15-28(32,24-19-30(16-17-33-24)26(31)34-27(3,4)5)22-13-10-14-23(29)25(22)21-12-9-11-20(7-2)18-21/h6,9-14,18,24,32H,1,7-8,15-17,19H2,2-5H3/t24-,28?/m1/s1
InChIKeyMUIKOESNOXQWCA-RIBGEGAISA-N
MW486.05 g/mol
LogP6.36
Rot. Bonds7

About tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate (PubChem CID 163788140) has the molecular formula C28H36ClNO4 and a molecular weight of 486.05 g/mol. Its IUPAC name is tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate
PubChem CID163788140
Molecular FormulaC28H36ClNO4
Molecular Weight486.05 g/mol
Exact Mass485.23
IUPAC Nametert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate
SMILESC=CCCC(O)(c1cccc(Cl)c1-c1cccc(CC)c1)[C@H]1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C28H36ClNO4/c1-6-8-15-28(32,24-19-30(16-17-33-24)26(31)34-27(3,4)5)22-13-10-14-23(29)25(22)21-12-9-11-20(7-2)18-21/h6,9-14,18,24,32H,1,7-8,15-17,19H2,2-5H3/t24-,28?/m1/s1
InChIKeyMUIKOESNOXQWCA-RIBGEGAISA-N
XLogP6.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.05
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholin-4-yl]methanone
CID 24997092
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone
CID 59332999
CID 159453207
CID 159453207
(2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid
CID 87444114
tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate
CID 70284335
(2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
CID 87648135
(3-amino-4-hydroxycyclopentyl)-[2-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68992909
tert-butyl (7R,8R)-8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-carboxylate
CID 163894730
tert-butyl (2R)-2-[[3-(hydroxymethyl)phenyl]methyl]morpholine-4-carboxylate
CID 67073062
tert-butyl 2-[[3-chloro-2-(2-methyl-1,3-oxazol-5-yl)phenyl]methyl]morpholine-4-carboxylate
CID 171773306
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-(3-hydroxypenta-1,4-dien-3-yl)-1,4-oxazepane-4-carboxylate
CID 66976741
tert-butyl 8-(3-aminopropyl)-3-chloro-2-(3-ethylphenyl)-8-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,3'-piperidine]-1'-carboxylate
CID 163803805

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate (CID 163788140) is tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate is C=CCCC(O)(c1cccc(Cl)c1-c1cccc(CC)c1)[C@H]1CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate?
The InChIKey is MUIKOESNOXQWCA-RIBGEGAISA-N. The full InChI is InChI=1S/C28H36ClNO4/c1-6-8-15-28(32,24-19-30(16-17-33-24)26(31)34-27(3,4)5)22-13-10-14-23(29)25(22)21-12-9-11-20(7-2)18-21/h6,9-14,18,24,32H,1,7-8,15-17,19H2,2-5H3/t24-,28?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate has a molecular weight of 486.05 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate is sourced from PubChem (CID 163788140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).