4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C27H29FN2O5 — CID 57391340

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4ccccc4)oc3c2)CC1
InChIInChI=1S/C27H29FN2O5/c28-20-14-21(16-34-22-9-7-19(8-10-22)27(32)33)30(15-20)25(31)13-17-6-11-23-24(12-17)35-26(29-23)18-4-2-1-3-5-18/h1-6,11-12,19-22H,7-10,13-16H2,(H,32,33)/t19?,20-,21-,22?/m0/s1
InChIKeyYYPYZVJQCHYCQK-INAZGPRKSA-N
MW480.54 g/mol
LogP4.64
Rot. Bonds7

About 4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 57391340) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID57391340
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4ccccc4)oc3c2)CC1
InChIInChI=1S/C27H29FN2O5/c28-20-14-21(16-34-22-9-7-19(8-10-22)27(32)33)30(15-20)25(31)13-17-6-11-23-24(12-17)35-26(29-23)18-4-2-1-3-5-18/h1-6,11-12,19-22H,7-10,13-16H2,(H,32,33)/t19?,20-,21-,22?/m0/s1
InChIKeyYYPYZVJQCHYCQK-INAZGPRKSA-N
XLogP4.64
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 57391340) is 4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4ccccc4)oc3c2)CC1.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is YYPYZVJQCHYCQK-INAZGPRKSA-N. The full InChI is InChI=1S/C27H29FN2O5/c28-20-14-21(16-34-22-9-7-19(8-10-22)27(32)33)30(15-20)25(31)13-17-6-11-23-24(12-17)35-26(29-23)18-4-2-1-3-5-18/h1-6,11-12,19-22H,7-10,13-16H2,(H,32,33)/t19?,20-,21-,22?/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 480.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-1-[2-(2-phenyl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57391340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).