benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate

C21H19F2N3O5 — CID 138730876

IUPACbenzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate
SMILESO=C(NC(C(=O)NC1CCNC(=O)C1=O)c1cc(F)cc(F)c1)OCc1ccccc1
InChIInChI=1S/C21H19F2N3O5/c22-14-8-13(9-15(23)10-14)17(19(28)25-16-6-7-24-20(29)18(16)27)26-21(30)31-11-12-4-2-1-3-5-12/h1-5,8-10,16-17H,6-7,11H2,(H,24,29)(H,25,28)(H,26,30)
InChIKeyRRYRUFJAHKABRL-UHFFFAOYSA-N
MW431.40 g/mol
LogP1.51
Rot. Bonds6

About benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate

benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate (PubChem CID 138730876) has the molecular formula C21H19F2N3O5 and a molecular weight of 431.40 g/mol. Its IUPAC name is benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate
PubChem CID138730876
Molecular FormulaC21H19F2N3O5
Molecular Weight431.40 g/mol
Exact Mass431.13
IUPAC Namebenzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate
SMILESO=C(NC(C(=O)NC1CCNC(=O)C1=O)c1cc(F)cc(F)c1)OCc1ccccc1
InChIInChI=1S/C21H19F2N3O5/c22-14-8-13(9-15(23)10-14)17(19(28)25-16-6-7-24-20(29)18(16)27)26-21(30)31-11-12-4-2-1-3-5-12/h1-5,8-10,16-17H,6-7,11H2,(H,24,29)(H,25,28)(H,26,30)
InChIKeyRRYRUFJAHKABRL-UHFFFAOYSA-N
XLogP1.51
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
CID 138730905
benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate
CID 138730203
benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate
CID 138730934
benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(1,3-thiazol-5-yl)ethyl]carbamate
CID 138730930
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
benzyl N-[1-[(2,3-dioxoazocan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731446
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
benzyl N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731089
benzyl N-[1-[(6,7-dioxo-1-oxa-5-azacyclododec-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730351
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731011
benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731256

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate (CID 138730876) is benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate is O=C(NC(C(=O)NC1CCNC(=O)C1=O)c1cc(F)cc(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is RRYRUFJAHKABRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O5/c22-14-8-13(9-15(23)10-14)17(19(28)25-16-6-7-24-20(29)18(16)27)26-21(30)31-11-12-4-2-1-3-5-12/h1-5,8-10,16-17H,6-7,11H2,(H,24,29)(H,25,28)(H,26,30).
What are the key properties of benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate?
benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 431.40 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 138730876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).