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

C29H33FN2O5 — CID 44604819

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylphenyl)methyl]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1Cc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2o1
InChIInChI=1S/C29H33FN2O5/c1-18-4-2-3-5-21(18)14-27-31-25-11-6-19(12-26(25)37-27)13-28(33)32-16-22(30)15-23(32)17-36-24-9-7-20(8-10-24)29(34)35/h2-6,11-12,20,22-24H,7-10,13-17H2,1H3,(H,34,35)/t20?,22-,23-,24?/m0/s1
InChIKeyMONNBBDLFUFVGJ-CNHJLYCKSA-N
MW508.59 g/mol
LogP4.87
Rot. Bonds8

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

4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylphenyl)methyl]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 44604819) has the molecular formula C29H33FN2O5 and a molecular weight of 508.59 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID44604819
Molecular FormulaC29H33FN2O5
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylphenyl)methyl]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1Cc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2o1
InChIInChI=1S/C29H33FN2O5/c1-18-4-2-3-5-21(18)14-27-31-25-11-6-19(12-26(25)37-27)13-28(33)32-16-22(30)15-23(32)17-36-24-9-7-20(8-10-24)29(34)35/h2-6,11-12,20,22-24H,7-10,13-17H2,1H3,(H,34,35)/t20?,22-,23-,24?/m0/s1
InChIKeyMONNBBDLFUFVGJ-CNHJLYCKSA-N
XLogP4.87
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylphenyl)methyl]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 44604819) is 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cc1ccccc1Cc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2o1.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylphenyl)methyl]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is MONNBBDLFUFVGJ-CNHJLYCKSA-N. The full InChI is InChI=1S/C29H33FN2O5/c1-18-4-2-3-5-21(18)14-27-31-25-11-6-19(12-26(25)37-27)13-28(33)32-16-22(30)15-23(32)17-36-24-9-7-20(8-10-24)29(34)35/h2-6,11-12,20,22-24H,7-10,13-17H2,1H3,(H,34,35)/t20?,22-,23-,24?/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylphenyl)methyl]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylphenyl)methyl]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 508.59 g/mol, XLogP of 4.87, 8 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-[(2-methylphenyl)methyl]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44604819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).