benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate

C20H20ClFN2O4 — CID 155560895

IUPACbenzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESO=C(CF)CNC(=O)[C@H](Cc1ccccc1Cl)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H20ClFN2O4/c21-17-9-5-4-8-15(17)10-18(19(26)23-12-16(25)11-22)24-20(27)28-13-14-6-2-1-3-7-14/h1-9,18H,10-13H2,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyVYNLMZXTKGZDLC-SFHVURJKSA-N
MW406.84 g/mol
LogP2.83
Rot. Bonds9

About benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 155560895) has the molecular formula C20H20ClFN2O4 and a molecular weight of 406.84 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID155560895
Molecular FormulaC20H20ClFN2O4
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Namebenzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESO=C(CF)CNC(=O)[C@H](Cc1ccccc1Cl)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H20ClFN2O4/c21-17-9-5-4-8-15(17)10-18(19(26)23-12-16(25)11-22)24-20(27)28-13-14-6-2-1-3-7-14/h1-9,18H,10-13H2,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyVYNLMZXTKGZDLC-SFHVURJKSA-N
XLogP2.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate (CID 155560895) is benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate is O=C(CF)CNC(=O)[C@H](Cc1ccccc1Cl)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is VYNLMZXTKGZDLC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20ClFN2O4/c21-17-9-5-4-8-15(17)10-18(19(26)23-12-16(25)11-22)24-20(27)28-13-14-6-2-1-3-7-14/h1-9,18H,10-13H2,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 406.84 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155560895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).