methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate

C13H17FN2O3 — CID 97350483

IUPACmethyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate
SMILESCC[C@H](C)C(=O)Nc1ccc(NC(=O)OC)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-4-8(2)12(17)15-9-5-6-11(10(14)7-9)16-13(18)19-3/h5-8H,4H2,1-3H3,(H,15,17)(H,16,18)/t8-/m0/s1
InChIKeyVZWBQDCGPUSNRI-QMMMGPOBSA-N
MW268.29 g/mol
LogP2.99
Rot. Bonds4

About methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate

methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate (PubChem CID 97350483) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate
PubChem CID97350483
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Namemethyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate
SMILESCC[C@H](C)C(=O)Nc1ccc(NC(=O)OC)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-4-8(2)12(17)15-9-5-6-11(10(14)7-9)16-13(18)19-3/h5-8H,4H2,1-3H3,(H,15,17)(H,16,18)/t8-/m0/s1
InChIKeyVZWBQDCGPUSNRI-QMMMGPOBSA-N
XLogP2.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
N-[3-fluoro-4-(methylamino)phenyl]-2-methoxybutanamide
CID 167797572
N-(4-amino-2-fluorophenyl)-2-methylbutanamide
CID 43831298
N-(3-amino-4-fluorophenyl)-2-methylbutanamide
CID 16795322
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
N-(3-amino-4-methoxyphenyl)-2-methylbutanamide
CID 43599878
3-(ethylamino)-N-(3-fluoro-4-methoxyphenyl)-2-methylpropanamide
CID 55122876
3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069469
N-(4-acetamido-3-chlorophenyl)-2-methylbutanamide
CID 18149192
N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
CID 55057586
N-(3-fluoro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanamide
CID 79196660
N-[2-fluoro-5-(2-methylbutanoylamino)phenyl]cyclopropanecarboxamide
CID 42948485

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate (CID 97350483) is methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate is CC[C@H](C)C(=O)Nc1ccc(NC(=O)OC)c(F)c1.
What is the InChIKey of methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate?
The InChIKey is VZWBQDCGPUSNRI-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-4-8(2)12(17)15-9-5-6-11(10(14)7-9)16-13(18)19-3/h5-8H,4H2,1-3H3,(H,15,17)(H,16,18)/t8-/m0/s1.
What are the key properties of methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate?
methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate has a molecular weight of 268.29 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 97350483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).