9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate

C18H16N2O3 — CID 11415587

IUPAC9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate
SMILESC[C@@H](N=C=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H16N2O3/c1-12(19-11-21)20-18(22)23-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17H,10H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyYFCJAQCAZBKXEF-LBPRGKRZSA-N
MW308.34 g/mol
LogP3.21
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate

9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate (PubChem CID 11415587) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate
PubChem CID11415587
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate
SMILESC[C@@H](N=C=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H16N2O3/c1-12(19-11-21)20-18(22)23-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17H,10H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyYFCJAQCAZBKXEF-LBPRGKRZSA-N
XLogP3.21
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
9H-fluoren-9-ylmethyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 101460179
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
9H-fluoren-9-ylmethyl N-(1-sulfanylpropan-2-yl)carbamate
CID 20732098
9H-fluoren-9-ylmethyl N-(1-methoxy-2-methylpropyl)carbamate
CID 102466963
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate (CID 11415587) is 9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate is C[C@@H](N=C=O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate?
The InChIKey is YFCJAQCAZBKXEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12(19-11-21)20-18(22)23-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17H,10H2,1H3,(H,20,22)/t12-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate?
9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate has a molecular weight of 308.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(1R)-1-isocyanatoethyl]carbamate is sourced from PubChem (CID 11415587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).