9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate

C21H22ClNO3 — CID 176832325

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCCC[C@@H](C(=O)Cl)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22ClNO3/c1-3-8-19(20(22)24)23(2)21(25)26-13-18-16-11-6-4-9-14(16)15-10-5-7-12-17(15)18/h4-7,9-12,18-19H,3,8,13H2,1-2H3/t19-/m0/s1
InChIKeyXVJWAXMDZCMHJR-IBGZPJMESA-N
MW371.86 g/mol
LogP4.80
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 176832325) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID176832325
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCCC[C@@H](C(=O)Cl)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22ClNO3/c1-3-8-19(20(22)24)23(2)21(25)26-13-18-16-11-6-4-9-14(16)15-10-5-7-12-17(15)18/h4-7,9-12,18-19H,3,8,13H2,1-2H3/t19-/m0/s1
InChIKeyXVJWAXMDZCMHJR-IBGZPJMESA-N
XLogP4.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate
CID 171576135
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-phenylpentanoic acid
CID 177277596
(2S)-3-(4-chlorophenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 146562456
(2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 170898095
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate (CID 176832325) is 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate is CCC[C@@H](C(=O)Cl)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is XVJWAXMDZCMHJR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-3-8-19(20(22)24)23(2)21(25)26-13-18-16-11-6-4-9-14(16)15-10-5-7-12-17(15)18/h4-7,9-12,18-19H,3,8,13H2,1-2H3/t19-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 371.86 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 176832325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).