ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate

C15H22FN3O4 — CID 134098535

IUPACethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate
SMILESCCOC(=O)Nc1cc(NC(C)CC(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H22FN3O4/c1-5-23-15(20)18-12-8-13(17-10(4)6-9(2)3)14(19(21)22)7-11(12)16/h7-10,17H,5-6H2,1-4H3,(H,18,20)
InChIKeyZYTFPRLVRNLRJM-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.15
Rot. Bonds7

About ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate

ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate (PubChem CID 134098535) has the molecular formula C15H22FN3O4 and a molecular weight of 327.36 g/mol. Its IUPAC name is ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate
PubChem CID134098535
Molecular FormulaC15H22FN3O4
Molecular Weight327.36 g/mol
Exact Mass327.16
IUPAC Nameethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate
SMILESCCOC(=O)Nc1cc(NC(C)CC(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H22FN3O4/c1-5-23-15(20)18-12-8-13(17-10(4)6-9(2)3)14(19(21)22)7-11(12)16/h7-10,17H,5-6H2,1-4H3,(H,18,20)
InChIKeyZYTFPRLVRNLRJM-UHFFFAOYSA-N
XLogP4.15
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.15
H-Bond Donors ≤ 52
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'}

Analyze ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate
CID 90017833
ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
CID 144511742
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine
CID 103594176
(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 122049280
ethyl 3-(5-methyl-2-nitroanilino)butanoate
CID 133363378
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline
CID 103591884
4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
2-N-(4-fluoro-5-methyl-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 103591616

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate?
The IUPAC name of ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate (CID 134098535) is ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate.
What is the SMILES notation for ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate?
The canonical SMILES for ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate is CCOC(=O)Nc1cc(NC(C)CC(C)C)c([N+](=O)[O-])cc1F.
What is the InChIKey of ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate?
The InChIKey is ZYTFPRLVRNLRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O4/c1-5-23-15(20)18-12-8-13(17-10(4)6-9(2)3)14(19(21)22)7-11(12)16/h7-10,17H,5-6H2,1-4H3,(H,18,20).
What are the key properties of ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate?
ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate has a molecular weight of 327.36 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate is sourced from PubChem (CID 134098535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).