9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate

C47H56N4O8 — CID 161445836

About 9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate

9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate (PubChem CID 161445836) has the molecular formula C47H56N4O8 and a molecular weight of 804.98 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate
• PubChem CID: 161445836
• Molecular Formula: C47H56N4O8
• Molecular Weight: 804.98 g/mol
• Exact Mass: 804.41
• IUPAC Name: 9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate
• SMILES: C=CCOC(=O)NCCCNCC(=O)OCC1c2ccccc2-c2ccccc21.CC(C)(C)OC(=O)NCCCNCC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C24H30N2O4.C23H26N2O4/c1-24(2,3)30-23(28)26-14-8-13-25-15-22(27)29-16-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21;1-2-14-28-23(27)25-13-7-12-24-15-22(26)29-16-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h4-7,9-12,21,25H,8,13-16H2,1-3H3,(H,26,28);2-6,8-11,21,24H,1,7,12-16H2,(H,25,27)
• InChIKey: VZWLMNLHDTUKIT-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 153.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.98
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate?

The IUPAC name of 9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate (CID 161445836) is 9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate is C=CCOC(=O)NCCCNCC(=O)OCC1c2ccccc2-c2ccccc21.CC(C)(C)OC(=O)NCCCNCC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate?

The InChIKey is VZWLMNLHDTUKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4.C23H26N2O4/c1-24(2,3)30-23(28)26-14-8-13-25-15-22(27)29-16-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21;1-2-14-28-23(27)25-13-7-12-24-15-22(26)29-16-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h4-7,9-12,21,25H,8,13-16H2,1-3H3,(H,26,28);2-6,8-11,21,24H,1,7,12-16H2,(H,25,27).

What are the key properties of 9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate?

9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate has a molecular weight of 804.98 g/mol, XLogP of 7.08, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate is sourced from PubChem (CID 161445836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).