2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C14H17FN2O6 — CID 68639140

IUPAC2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O6/c1-14(2,3)23-13(20)16(8-12(18)19)7-9-4-5-10(15)6-11(9)17(21)22/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyDUIVRTGDVWQELW-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.56
Rot. Bonds5

About 2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 68639140) has the molecular formula C14H17FN2O6 and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID68639140
Molecular FormulaC14H17FN2O6
Molecular Weight328.30 g/mol
Exact Mass328.11
IUPAC Name2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O6/c1-14(2,3)23-13(20)16(8-12(18)19)7-9-4-5-10(15)6-11(9)17(21)22/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyDUIVRTGDVWQELW-UHFFFAOYSA-N
XLogP2.56
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 176575788
4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
CID 54197477
methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891
2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid
CID 79268382
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate
CID 141255641
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
CID 170166392
tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 68639140) is 2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)Cc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is DUIVRTGDVWQELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O6/c1-14(2,3)23-13(20)16(8-12(18)19)7-9-4-5-10(15)6-11(9)17(21)22/h4-6H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 328.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 68639140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).