trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

C23H21N5O5 — CID 165498955

About trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 165498955) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 165498955
• Molecular Formula: C23H21N5O5
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.15
• IUPAC Name: trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1n[nH]c(C(=O)NC[C@H]2C[C@H]2C(=O)O)n1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C23H21N5O5/c29-20(24-10-12-9-17(12)21(30)31)19-25-22(28-27-19)26-23(32)33-11-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,12,17-18H,9-11H2,(H,24,29)(H,30,31)(H2,25,26,27,28,32)/t12-,17-/m1/s1
• InChIKey: QWJYDMTYIVSEQS-SJKOYZFVSA-N
• XLogP: 2.62
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 165498955) is trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(Nc1n[nH]c(C(=O)NC[C@H]2C[C@H]2C(=O)O)n1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is QWJYDMTYIVSEQS-SJKOYZFVSA-N. The full InChI is InChI=1S/C23H21N5O5/c29-20(24-10-12-9-17(12)21(30)31)19-25-22(28-27-19)26-23(32)33-11-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,12,17-18H,9-11H2,(H,24,29)(H,30,31)(H2,25,26,27,28,32)/t12-,17-/m1/s1.

What are the key properties of trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 447.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 165498955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).