tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate

C16H22F2N2O4 — CID 155294784

IUPACtert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)CC(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C16H22F2N2O4/c1-16(2,3)24-15(23)20-12(9-21)7-14(22)19-8-10-4-5-11(17)6-13(10)18/h4-6,12,21H,7-9H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyKXRXMGLWZDLQMA-UHFFFAOYSA-N
MW344.36 g/mol
LogP1.86
Rot. Bonds6

About tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate (PubChem CID 155294784) has the molecular formula C16H22F2N2O4 and a molecular weight of 344.36 g/mol. Its IUPAC name is tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate
PubChem CID155294784
Molecular FormulaC16H22F2N2O4
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Nametert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)CC(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C16H22F2N2O4/c1-16(2,3)24-15(23)20-12(9-21)7-14(22)19-8-10-4-5-11(17)6-13(10)18/h4-6,12,21H,7-9H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyKXRXMGLWZDLQMA-UHFFFAOYSA-N
XLogP1.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 44389810
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tert-butyl N-[(1S)-1-(benzylcarbamoyl)-2-hydroxyethyl]carbamate
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(2R)-N-[3-(benzylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172418
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]butanamide
CID 25172421
1-(3,4-Difluorobenzyl)-3-hydroxy-3-{[(2-methoxyethyl)amino]methyl}piperidin-2-one
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t-Butyl (4-((2,4-difluorobenzyl)amino)-1,4-dioxobutan-2-yl)carbamate
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N-benzyl-3-(benzylamino)-4-hydroxybutanamide
CID 3967308
tert-butyl N-benzyl-N-[(3R,4R)-3-hydroxypiperidin-4-yl]carbamate
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1-(2,3-Difluorobenzyl)-3-hydroxy-3-[(isopropylamino)methyl]-2-piperidinone
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tert-butyl N-[4-(2-hydroxypropylamino)-4-phenylbutyl]carbamate
CID 126797379
tert-butyl N-[1-[[3-(benzylamino)-2-methyl-3-oxopropanoyl]amino]-2,2-difluoro-3-hydroxy-6-methylheptan-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate (CID 155294784) is tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)CC(=O)NCc1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate?
The InChIKey is KXRXMGLWZDLQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O4/c1-16(2,3)24-15(23)20-12(9-21)7-14(22)19-8-10-4-5-11(17)6-13(10)18/h4-6,12,21H,7-9H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate has a molecular weight of 344.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2,4-difluorophenyl)methylamino]-1-hydroxy-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155294784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).