(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate

C18H16ClFN2O6 — CID 8883763

IUPAC(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
SMILESCOc1ccc(COC(=O)[C@H](C)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C18H16ClFN2O6/c1-10(18(24)28-9-11-3-6-16(27-2)14(20)7-11)21-17(23)12-4-5-13(19)15(8-12)22(25)26/h3-8,10H,9H2,1-2H3,(H,21,23)/t10-/m0/s1
InChIKeyQKIPLPSAJITPJD-JTQLQIEISA-N
MW410.79 g/mol
LogP3.26
Rot. Bonds7

About (3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate

(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate (PubChem CID 8883763) has the molecular formula C18H16ClFN2O6 and a molecular weight of 410.79 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
PubChem CID8883763
Molecular FormulaC18H16ClFN2O6
Molecular Weight410.79 g/mol
Exact Mass410.07
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
SMILESCOc1ccc(COC(=O)[C@H](C)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C18H16ClFN2O6/c1-10(18(24)28-9-11-3-6-16(27-2)14(20)7-11)21-17(23)12-4-5-13(19)15(8-12)22(25)26/h3-8,10H,9H2,1-2H3,(H,21,23)/t10-/m0/s1
InChIKeyQKIPLPSAJITPJD-JTQLQIEISA-N
XLogP3.26
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
CID 8883668
(3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678276
4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 18192640
4-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzamide
CID 27677633
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491263
2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823710
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 7583038
(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887523
ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate
CID 82781155
4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855063

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate (CID 8883763) is (3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate is COc1ccc(COC(=O)[C@H](C)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate?
The InChIKey is QKIPLPSAJITPJD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16ClFN2O6/c1-10(18(24)28-9-11-3-6-16(27-2)14(20)7-11)21-17(23)12-4-5-13(19)15(8-12)22(25)26/h3-8,10H,9H2,1-2H3,(H,21,23)/t10-/m0/s1.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate?
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate has a molecular weight of 410.79 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 8883763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).