5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid

C27H22N2O5 — CID 46845400

IUPAC5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)c(Cc2ccccc2)o1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2O5/c30-26(31)25-23(14-17-8-2-1-3-9-17)34-24(29-25)15-28-27(32)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22H,14-16H2,(H,28,32)(H,30,31)
InChIKeyDWKQNFYYXMCKAV-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.00
Rot. Bonds7

About 5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid

5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 46845400) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID46845400
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)c(Cc2ccccc2)o1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2O5/c30-26(31)25-23(14-17-8-2-1-3-9-17)34-24(29-25)15-28-27(32)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22H,14-16H2,(H,28,32)(H,30,31)
InChIKeyDWKQNFYYXMCKAV-UHFFFAOYSA-N
XLogP5.00
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzylcarbamoyl 9H-fluoren-9-ylmethyl carbonate
CID 164606401
9H-fluoren-9-ylmethyl N-(1H-imidazol-2-ylmethyl)carbamate
CID 64531827
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
5-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]methyl]-1,3-oxazole-4-carboxylic acid
CID 165448828
cis-(1S,2R)-2-[[5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178198555
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methoxybenzoic acid
CID 136547452
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
9H-fluoren-9-ylmethyl N-[[3-(3-aminophenyl)phenyl]methyl]carbamate
CID 11975088
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid (CID 46845400) is 5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid is O=C(NCc1nc(C(=O)O)c(Cc2ccccc2)o1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is DWKQNFYYXMCKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c30-26(31)25-23(14-17-8-2-1-3-9-17)34-24(29-25)15-28-27(32)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22H,14-16H2,(H,28,32)(H,30,31).
What are the key properties of 5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid?
5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 46845400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).