cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate

C28H33NO4 — CID 131991680

IUPACcyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate
SMILESO=C(C/C=C/CNC(=O)OCC1c2ccccc2-c2ccccc21)OC1CCCCCCC1
InChIInChI=1S/C28H33NO4/c30-27(33-21-12-4-2-1-3-5-13-21)18-10-11-19-29-28(31)32-20-26-24-16-8-6-14-22(24)23-15-7-9-17-25(23)26/h6-11,14-17,21,26H,1-5,12-13,18-20H2,(H,29,31)/b11-10+
InChIKeyUNNMUEGAJOVZCK-ZHACJKMWSA-N
MW447.58 g/mol
LogP6.13
Rot. Bonds7

About cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate

cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate (PubChem CID 131991680) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate.

Molecular Properties

Compound Namecyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate
PubChem CID131991680
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Namecyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate
SMILESO=C(C/C=C/CNC(=O)OCC1c2ccccc2-c2ccccc21)OC1CCCCCCC1
InChIInChI=1S/C28H33NO4/c30-27(33-21-12-4-2-1-3-5-13-21)18-10-11-19-29-28(31)32-20-26-24-16-8-6-14-22(24)23-15-7-9-17-25(23)26/h6-11,14-17,21,26H,1-5,12-13,18-20H2,(H,29,31)/b11-10+
InChIKeyUNNMUEGAJOVZCK-ZHACJKMWSA-N
XLogP6.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl (2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 151918287
9H-fluoren-9-ylmethyl N-[3-(2,6-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169469119
9H-fluoren-9-ylmethyl N-[2-(cycloheptylamino)-2-oxoethyl]carbamate
CID 170794400
9H-fluoren-9-ylmethyl N-[3-(2-aminophenyl)prop-2-enyl]carbamate
CID 169469017
9H-fluoren-9-ylmethyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169469145
cyclopentyl (2R)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 122539263
9H-fluoren-9-ylmethyl N-[3-(3,5-dibromo-4-pyridinyl)prop-2-enyl]carbamate
CID 169470944
9H-fluoren-9-ylmethyl N-[3-(2-sulfanylphenyl)prop-2-enyl]carbamate
CID 169468944
9H-fluoren-9-ylmethyl N-[3-[4-(2-hydroxyethyl)phenyl]prop-2-enyl]carbamate
CID 169469471
methyl 2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]phenoxy]acetate
CID 169470427
3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid
CID 165497079
9H-fluoren-9-ylmethyl N-[3-(5-bromo-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169470620

Frequently Asked Questions

What is the IUPAC name of cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate?
The IUPAC name of cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate (CID 131991680) is cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate.
What is the SMILES notation for cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate?
The canonical SMILES for cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate is O=C(C/C=C/CNC(=O)OCC1c2ccccc2-c2ccccc21)OC1CCCCCCC1.
What is the InChIKey of cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate?
The InChIKey is UNNMUEGAJOVZCK-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H33NO4/c30-27(33-21-12-4-2-1-3-5-13-21)18-10-11-19-29-28(31)32-20-26-24-16-8-6-14-22(24)23-15-7-9-17-25(23)26/h6-11,14-17,21,26H,1-5,12-13,18-20H2,(H,29,31)/b11-10+.
What are the key properties of cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate?
cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate has a molecular weight of 447.58 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate is sourced from PubChem (CID 131991680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).