9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

C21H21N3O3S — CID 87926960

IUPAC9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
SMILESCSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)C#N
InChIInChI=1S/C21H21N3O3S/c1-24(13-22)20(25)19(12-28-2)23-21(26)27-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-12H2,1-2H3,(H,23,26)
InChIKeyFUIXDNXHPGOHAM-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.20
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (PubChem CID 87926960) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
PubChem CID87926960
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
SMILESCSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)C#N
InChIInChI=1S/C21H21N3O3S/c1-24(13-22)20(25)19(12-28-2)23-21(26)27-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-12H2,1-2H3,(H,23,26)
InChIKeyFUIXDNXHPGOHAM-UHFFFAOYSA-N
XLogP3.20
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
9H-fluoren-9-ylmethyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10938917
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid
CID 165478850
[(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium
CID 101255443
9H-fluoren-9-ylmethyl N-[1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 15549270
CID 101120722
CID 101120722
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
9H-fluoren-9-ylmethyl N-[(2R)-3-tert-butylsulfanyl-1-fluoro-1-oxopropan-2-yl]carbamate
CID 15225631
9H-fluoren-9-ylmethyl N-[(2R)-1-[methoxy(methyl)amino]-1,5-dioxohexan-2-yl]carbamate
CID 59337601

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (CID 87926960) is 9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is CSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)C#N.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The InChIKey is FUIXDNXHPGOHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-24(13-22)20(25)19(12-28-2)23-21(26)27-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-12H2,1-2H3,(H,23,26).
What are the key properties of 9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate has a molecular weight of 395.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87926960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).