1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C30H32N2O4 — CID 150780569

IUPAC1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCCC3C(=O)O)c(OC(C)C)cc2o1
InChIInChI=1S/C30H32N2O4/c1-19(2)35-27-17-28-25(16-22(27)18-32-15-8-7-14-26(32)30(33)34)31-29(36-28)24-13-9-12-23(20(24)3)21-10-5-4-6-11-21/h4-6,9-13,16-17,19,26H,7-8,14-15,18H2,1-3H3,(H,33,34)
InChIKeyKBTYDKKDCWPXHJ-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.70
Rot. Bonds7

About 1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 150780569) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID150780569
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCCC3C(=O)O)c(OC(C)C)cc2o1
InChIInChI=1S/C30H32N2O4/c1-19(2)35-27-17-28-25(16-22(27)18-32-15-8-7-14-26(32)30(33)34)31-29(36-28)24-13-9-12-23(20(24)3)21-10-5-4-6-11-21/h4-6,9-13,16-17,19,26H,7-8,14-15,18H2,1-3H3,(H,33,34)
InChIKeyKBTYDKKDCWPXHJ-UHFFFAOYSA-N
XLogP6.70
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038137
(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 129137982
(2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038129
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 156788247
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 157021435
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(3-methoxyazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038318
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155037796
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 156788195
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(2-methylsulfonylethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 156788264
1-[[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 146311876
1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid
CID 146311646
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 164948266

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 150780569) is 1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCCC3C(=O)O)c(OC(C)C)cc2o1.
What is the InChIKey of 1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is KBTYDKKDCWPXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-19(2)35-27-17-28-25(16-22(27)18-32-15-8-7-14-26(32)30(33)34)31-29(36-28)24-13-9-12-23(20(24)3)21-10-5-4-6-11-21/h4-6,9-13,16-17,19,26H,7-8,14-15,18H2,1-3H3,(H,33,34).
What are the key properties of 1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 484.60 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 150780569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).