prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate

C22H21NO4 — CID 101348443

IUPACprop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate
SMILESC=CCOC(=O)/C(=C\C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H21NO4/c1-3-13-26-21(24)20(4-2)23-22(25)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h3-12,19H,1,13-14H2,2H3,(H,23,25)/b20-4+
InChIKeyHLQZLYVEZJWALK-LRNAUUFOSA-N
MW363.41 g/mol
LogP4.16
Rot. Bonds6

About prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate

prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate (PubChem CID 101348443) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate
PubChem CID101348443
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Nameprop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate
SMILESC=CCOC(=O)/C(=C\C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H21NO4/c1-3-13-26-21(24)20(4-2)23-22(25)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h3-12,19H,1,13-14H2,2H3,(H,23,25)/b20-4+
InChIKeyHLQZLYVEZJWALK-LRNAUUFOSA-N
XLogP4.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate?
The IUPAC name of prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate (CID 101348443) is prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate?
The canonical SMILES for prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate is C=CCOC(=O)/C(=C\C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate?
The InChIKey is HLQZLYVEZJWALK-LRNAUUFOSA-N. The full InChI is InChI=1S/C22H21NO4/c1-3-13-26-21(24)20(4-2)23-22(25)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h3-12,19H,1,13-14H2,2H3,(H,23,25)/b20-4+.
What are the key properties of prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate?
prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate has a molecular weight of 363.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoate is sourced from PubChem (CID 101348443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).