[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium

C13H17F2N2O3+ — CID 8638799

IUPAC[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
SMILESCOC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O3/c1-7(9-4-5-10(14)11(15)6-9)16-8(2)12(18)17-13(19)20-3/h4-8,16H,1-3H3,(H,17,18,19)/p+1/t7-,8+/m0/s1
InChIKeyVREZUWHWUQKQMK-JGVFFNPUSA-O
MW287.29 g/mol
LogP0.86
Rot. Bonds4

About [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium

[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium (PubChem CID 8638799) has the molecular formula C13H17F2N2O3+ and a molecular weight of 287.29 g/mol. Its IUPAC name is [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
PubChem CID8638799
Molecular FormulaC13H17F2N2O3+
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
SMILESCOC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O3/c1-7(9-4-5-10(14)11(15)6-9)16-8(2)12(18)17-13(19)20-3/h4-8,16H,1-3H3,(H,17,18,19)/p+1/t7-,8+/m0/s1
InChIKeyVREZUWHWUQKQMK-JGVFFNPUSA-O
XLogP0.86
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 8638025
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9043983
[(1R)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9043996
[(1R)-1-(4-bromophenyl)propyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8643637
[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8998517
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
2-chloro-1-(3,4-difluorophenyl)propan-1-ol
CID 116863660
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9451661
methyl (3R)-3-(3,4-difluorophenyl)-3-hydroxypropanoate
CID 138605518
methyl (2R,3S)-3-amino-3-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 57167178
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 43697344
tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 97020644

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium (CID 8638799) is [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium is COC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is VREZUWHWUQKQMK-JGVFFNPUSA-O. The full InChI is InChI=1S/C13H16F2N2O3/c1-7(9-4-5-10(14)11(15)6-9)16-8(2)12(18)17-13(19)20-3/h4-8,16H,1-3H3,(H,17,18,19)/p+1/t7-,8+/m0/s1.
What are the key properties of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 287.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8638799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).