1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C27H27FN2O5 — CID 138532927

IUPAC1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)C2(c3ccc(F)cc3)CC2c2ccccc2)c1O
InChIInChI=1S/C27H27FN2O5/c1-16(30-25(32)23-24(31)22(34-3)13-14-29-23)26(33)35-17(2)27(19-9-11-20(28)12-10-19)15-21(27)18-7-5-4-6-8-18/h4-14,16-17,21,31H,15H2,1-3H3,(H,30,32)/t16-,17?,21?,27?/m0/s1
InChIKeyUYVSTBLFTTXJHR-NNYAYURMSA-N
MW478.52 g/mol
LogP4.11
Rot. Bonds8

About 1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 138532927) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID138532927
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)C2(c3ccc(F)cc3)CC2c2ccccc2)c1O
InChIInChI=1S/C27H27FN2O5/c1-16(30-25(32)23-24(31)22(34-3)13-14-29-23)26(33)35-17(2)27(19-9-11-20(28)12-10-19)15-21(27)18-7-5-4-6-8-18/h4-14,16-17,21,31H,15H2,1-3H3,(H,30,32)/t16-,17?,21?,27?/m0/s1
InChIKeyUYVSTBLFTTXJHR-NNYAYURMSA-N
XLogP4.11
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate with MolForge

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Related Compounds

[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199293
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472781
1-[1-(4-ethoxyphenyl)-2,2-difluorocyclopropyl]ethyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 138532904
[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
[4-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462969
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463585
[(2R,3R)-3-(4-fluoro-2-methoxyphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473130
[(1S)-1-(9H-fluoren-9-yl)ethyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137426443
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
[(2S,3S)-3-(4-fluoro-2,6-dimethylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472935
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462035
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137426465

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of 1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 138532927) is 1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)C2(c3ccc(F)cc3)CC2c2ccccc2)c1O.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is UYVSTBLFTTXJHR-NNYAYURMSA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-16(30-25(32)23-24(31)22(34-3)13-14-29-23)26(33)35-17(2)27(19-9-11-20(28)12-10-19)15-21(27)18-7-5-4-6-8-18/h4-14,16-17,21,31H,15H2,1-3H3,(H,30,32)/t16-,17?,21?,27?/m0/s1.
What are the key properties of 1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 478.52 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2-phenylcyclopropyl]ethyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 138532927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).