2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid

C28H32N2O5 — CID 178195426

About 2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid

2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid (PubChem CID 178195426) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid
• PubChem CID: 178195426
• Molecular Formula: C28H32N2O5
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.23
• IUPAC Name: 2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid
• SMILES: O=C(O)CC1CCCN1C(=O)[C@H]1CCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1
• InChI: InChI=1S/C28H32N2O5/c31-26(32)16-20-9-6-14-30(20)27(33)18-7-5-8-19(15-18)29-28(34)35-17-25-23-12-3-1-10-21(23)22-11-2-4-13-24(22)25/h1-4,10-13,18-20,25H,5-9,14-17H2,(H,29,34)(H,31,32)/t18-,19+,20?/m0/s1
• InChIKey: FNEYSSDZBWQYEJ-ABZYKWASSA-N
• XLogP: 4.55
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid (CID 178195426) is 2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)[C@H]1CCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1.

What is the InChIKey of 2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid?

The InChIKey is FNEYSSDZBWQYEJ-ABZYKWASSA-N. The full InChI is InChI=1S/C28H32N2O5/c31-26(32)16-20-9-6-14-30(20)27(33)18-7-5-8-19(15-18)29-28(34)35-17-25-23-12-3-1-10-21(23)22-11-2-4-13-24(22)25/h1-4,10-13,18-20,25H,5-9,14-17H2,(H,29,34)(H,31,32)/t18-,19+,20?/m0/s1.

What are the key properties of 2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid?

2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 476.57 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 178195426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).