ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate

C27H28ClFN4O4 — CID 159467561

IUPACethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate
SMILESCCOC(=O)[C@@H](CC(CC(=O)c1nc(C(C)C)co1)Cc1ccc(-c2cc(Cl)ccc2F)cc1)N=[N+]=[N-]
InChIInChI=1S/C27H28ClFN4O4/c1-4-36-27(35)23(32-33-30)12-18(13-25(34)26-31-24(15-37-26)16(2)3)11-17-5-7-19(8-6-17)21-14-20(28)9-10-22(21)29/h5-10,14-16,18,23H,4,11-13H2,1-3H3/t18?,23-/m1/s1
InChIKeyQXAIHFKZHDPLSZ-WBPHRXDCSA-N
MW527.00 g/mol
LogP7.32
Rot. Bonds12

About ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate

ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate (PubChem CID 159467561) has the molecular formula C27H28ClFN4O4 and a molecular weight of 527.00 g/mol. Its IUPAC name is ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate
PubChem CID159467561
Molecular FormulaC27H28ClFN4O4
Molecular Weight527.00 g/mol
Exact Mass526.18
IUPAC Nameethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate
SMILESCCOC(=O)[C@@H](CC(CC(=O)c1nc(C(C)C)co1)Cc1ccc(-c2cc(Cl)ccc2F)cc1)N=[N+]=[N-]
InChIInChI=1S/C27H28ClFN4O4/c1-4-36-27(35)23(32-33-30)12-18(13-25(34)26-31-24(15-37-26)16(2)3)11-17-5-7-19(8-6-17)21-14-20(28)9-10-22(21)29/h5-10,14-16,18,23H,4,11-13H2,1-3H3/t18?,23-/m1/s1
InChIKeyQXAIHFKZHDPLSZ-WBPHRXDCSA-N
XLogP7.32
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.00
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-propan-2-yl-1,3-oxazole-2-carbonyl)amino]pentanoic acid
CID 118280439
ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate
CID 149046451
ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 123922584
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate
CID 118190901
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129
ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118260756
[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid
CID 157355060
ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate
CID 126684544
ethyl (3R)-3-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 149101647
[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid
CID 158499472
ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate
CID 153153617

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate?
The IUPAC name of ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate (CID 159467561) is ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate.
What is the SMILES notation for ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate?
The canonical SMILES for ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate is CCOC(=O)[C@@H](CC(CC(=O)c1nc(C(C)C)co1)Cc1ccc(-c2cc(Cl)ccc2F)cc1)N=[N+]=[N-].
What is the InChIKey of ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate?
The InChIKey is QXAIHFKZHDPLSZ-WBPHRXDCSA-N. The full InChI is InChI=1S/C27H28ClFN4O4/c1-4-36-27(35)23(32-33-30)12-18(13-25(34)26-31-24(15-37-26)16(2)3)11-17-5-7-19(8-6-17)21-14-20(28)9-10-22(21)29/h5-10,14-16,18,23H,4,11-13H2,1-3H3/t18?,23-/m1/s1.
What are the key properties of ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate?
ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate has a molecular weight of 527.00 g/mol, XLogP of 7.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate is sourced from PubChem (CID 159467561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).