3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate

C25H20N2O7 — CID 68569047

IUPAC3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate
SMILESO=C(NC=CCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20N2O7/c28-24(26-14-5-15-32-25(29)34-18-12-10-17(11-13-18)27(30)31)33-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-14,23H,15-16H2,(H,26,28)
InChIKeyIDXLXGGWMDGTMD-UHFFFAOYSA-N
MW460.44 g/mol
LogP5.16
Rot. Bonds7

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate

3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate (PubChem CID 68569047) has the molecular formula C25H20N2O7 and a molecular weight of 460.44 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate
PubChem CID68569047
Molecular FormulaC25H20N2O7
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate
SMILESO=C(NC=CCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20N2O7/c28-24(26-14-5-15-32-25(29)34-18-12-10-17(11-13-18)27(30)31)33-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-14,23H,15-16H2,(H,26,28)
InChIKeyIDXLXGGWMDGTMD-UHFFFAOYSA-N
XLogP5.16
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate
CID 68523283
(4-nitrophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 175881228
(4-nitrophenyl) 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 4181618
9H-fluoren-9-ylmethyl N-(4-nitrophenyl)carbamate
CID 14482307
(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate
CID 10994199
(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 101169462
4-(9H-fluoren-9-ylmethoxycarbonyloxy)but-2-enyl 9H-fluoren-9-ylmethyl carbonate
CID 6612799
(4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 175749148
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate
CID 71513076
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 59841863
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate (CID 68569047) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate is O=C(NC=CCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate?
The InChIKey is IDXLXGGWMDGTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7/c28-24(26-14-5-15-32-25(29)34-18-12-10-17(11-13-18)27(30)31)33-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-14,23H,15-16H2,(H,26,28).
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate?
3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate has a molecular weight of 460.44 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 68569047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).