trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

C25H23N3O6 — CID 178191381

About trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 178191381) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 178191381
• Molecular Formula: C25H23N3O6
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.16
• IUPAC Name: trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(NCc1nocc1C(=O)NC[C@@H]1C[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C25H23N3O6/c29-23(26-10-14-9-19(14)24(30)31)21-13-34-28-22(21)11-27-25(32)33-12-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,13-14,19-20H,9-12H2,(H,26,29)(H,27,32)(H,30,31)/t14-,19-/m0/s1
• InChIKey: JAYFEDXEFMYDFB-LIRRHRJNSA-N
• XLogP: 3.16
• TPSA: 130.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 178191381) is trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(NCc1nocc1C(=O)NC[C@@H]1C[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is JAYFEDXEFMYDFB-LIRRHRJNSA-N. The full InChI is InChI=1S/C25H23N3O6/c29-23(26-10-14-9-19(14)24(30)31)21-13-34-28-22(21)11-27-25(32)33-12-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,13-14,19-20H,9-12H2,(H,26,29)(H,27,32)(H,30,31)/t14-,19-/m0/s1.

What are the key properties of trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 461.47 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2R)-2-[[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178191381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).