1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate

C21H20N2O5 — CID 57201544

IUPAC1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate
SMILESCOC(=O)C(N)(CCN=C=O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H20N2O5/c1-27-19(25)21(22,10-11-23-13-24)20(26)28-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18H,10-12,22H2,1H3
InChIKeyNJWMCDBSSOQZCC-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.94
Rot. Bonds7

About 1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate

1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate (PubChem CID 57201544) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate.

Molecular Properties

Compound Name1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate
PubChem CID57201544
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate
SMILESCOC(=O)C(N)(CCN=C=O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H20N2O5/c1-27-19(25)21(22,10-11-23-13-24)20(26)28-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18H,10-12,22H2,1H3
InChIKeyNJWMCDBSSOQZCC-UHFFFAOYSA-N
XLogP1.94
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923935
9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate
CID 161425763
9H-fluoren-9-ylmethyl (2S)-2-amino-2-(hydroxymethyl)-3-methylbutanoate
CID 175476365
9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate
CID 11415587
(2S,3S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methoxybutanoic acid
CID 56923842
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56980534
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate
CID 158828897
(2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid
CID 172753263
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 149436991
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663

Frequently Asked Questions

What is the IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate?
The IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate (CID 57201544) is 1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate.
What is the SMILES notation for 1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate?
The canonical SMILES for 1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate is COC(=O)C(N)(CCN=C=O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate?
The InChIKey is NJWMCDBSSOQZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-27-19(25)21(22,10-11-23-13-24)20(26)28-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18H,10-12,22H2,1H3.
What are the key properties of 1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate?
1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate has a molecular weight of 380.40 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(9H-fluoren-9-ylmethyl) 3-O-methyl 2-amino-2-(2-isocyanatoethyl)propanedioate is sourced from PubChem (CID 57201544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).