benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate

C21H23FN2O3 — CID 166896895

IUPACbenzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate
SMILESC=C(CCNC(=O)OCc1ccccc1)[C@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3/c1-15(16(2)20(25)24-19-10-8-18(22)9-11-19)12-13-23-21(26)27-14-17-6-4-3-5-7-17/h3-11,16H,1,12-14H2,2H3,(H,23,26)(H,24,25)/t16-/m0/s1
InChIKeyMAFAFPNSUGCVMH-INIZCTEOSA-N
MW370.42 g/mol
LogP4.27
Rot. Bonds8

About benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate

benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate (PubChem CID 166896895) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate
PubChem CID166896895
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Namebenzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate
SMILESC=C(CCNC(=O)OCc1ccccc1)[C@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3/c1-15(16(2)20(25)24-19-10-8-18(22)9-11-19)12-13-23-21(26)27-14-17-6-4-3-5-7-17/h3-11,16H,1,12-14H2,2H3,(H,23,26)(H,24,25)/t16-/m0/s1
InChIKeyMAFAFPNSUGCVMH-INIZCTEOSA-N
XLogP4.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate
CID 86659466
3,4-difluoro-N-[(4R)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]benzamide
CID 166896733
benzyl N-[3-oxo-3-(4-phenylanilino)propyl]carbamate
CID 126005165
benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
CID 165430807
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9273395
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 67508161
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
CID 67507786

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate (CID 166896895) is benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate is C=C(CCNC(=O)OCc1ccccc1)[C@H](C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate?
The InChIKey is MAFAFPNSUGCVMH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-15(16(2)20(25)24-19-10-8-18(22)9-11-19)12-13-23-21(26)27-14-17-6-4-3-5-7-17/h3-11,16H,1,12-14H2,2H3,(H,23,26)(H,24,25)/t16-/m0/s1.
What are the key properties of benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate?
benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate has a molecular weight of 370.42 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate is sourced from PubChem (CID 166896895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).