9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate

C25H20N2O7 — CID 68523283

IUPAC9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate
SMILESNC(=CCOC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20N2O7/c26-23(13-14-32-25(29)34-17-11-9-16(10-12-17)27(30)31)24(28)33-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-13,22H,14-15,26H2
InChIKeyUOSFCEKEQPOKQU-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.31
Rot. Bonds7

About 9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate

9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate (PubChem CID 68523283) has the molecular formula C25H20N2O7 and a molecular weight of 460.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate
PubChem CID68523283
Molecular FormulaC25H20N2O7
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC Name9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate
SMILESNC(=CCOC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20N2O7/c26-23(13-14-32-25(29)34-17-11-9-16(10-12-17)27(30)31)24(28)33-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-13,22H,14-15,26H2
InChIKeyUOSFCEKEQPOKQU-UHFFFAOYSA-N
XLogP4.31
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate
CID 68569047
(4-nitrophenyl) 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 4181618
(4-nitrophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 175881228
(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate
CID 10994199
9H-fluoren-9-ylmethyl N-(4-nitrophenyl)carbamate
CID 14482307
(4-acetylphenyl) 9H-fluoren-9-ylmethyl carbonate
CID 89246029
(4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 175749148
[4-[[4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]methylsulfanylmethyl]phenyl] 9H-fluoren-9-ylmethyl carbonate
CID 139714070
9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate
CID 167688800
4-(9H-fluoren-9-ylmethoxycarbonyloxy)but-2-enyl 9H-fluoren-9-ylmethyl carbonate
CID 6612799
9-(4-nitrophenoxy)-9H-fluorene
CID 7892468
[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 59841863

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate (CID 68523283) is 9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate is NC(=CCOC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate?
The InChIKey is UOSFCEKEQPOKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7/c26-23(13-14-32-25(29)34-17-11-9-16(10-12-17)27(30)31)24(28)33-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-13,22H,14-15,26H2.
What are the key properties of 9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate?
9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate has a molecular weight of 460.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 2-amino-4-(4-nitrophenoxy)carbonyloxybut-2-enoate is sourced from PubChem (CID 68523283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).