methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate

C17H20FN3O4 — CID 95192852

IUPACmethyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate
SMILESCOC(=O)Nc1cc(NC(=O)C(=O)NC[C@H]2CC=CCC2)ccc1F
InChIInChI=1S/C17H20FN3O4/c1-25-17(24)21-14-9-12(7-8-13(14)18)20-16(23)15(22)19-10-11-5-3-2-4-6-11/h2-3,7-9,11H,4-6,10H2,1H3,(H,19,22)(H,20,23)(H,21,24)/t11-/m0/s1
InChIKeyJUWOSZRRXBXKSC-NSHDSACASA-N
MW349.36 g/mol
LogP2.41
Rot. Bonds4

About methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate

methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate (PubChem CID 95192852) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate
PubChem CID95192852
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Namemethyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate
SMILESCOC(=O)Nc1cc(NC(=O)C(=O)NC[C@H]2CC=CCC2)ccc1F
InChIInChI=1S/C17H20FN3O4/c1-25-17(24)21-14-9-12(7-8-13(14)18)20-16(23)15(22)19-10-11-5-3-2-4-6-11/h2-3,7-9,11H,4-6,10H2,1H3,(H,19,22)(H,20,23)(H,21,24)/t11-/m0/s1
InChIKeyJUWOSZRRXBXKSC-NSHDSACASA-N
XLogP2.41
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]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

Ezogabine
CID 121892
Ethyl 4-(2-((4-fluorophenyl)amino)-2-oxoethyl)piperazine-1-carboxylate
CID 931206
N-(3-methylbutyl)-N'-phenylethanediamide
CID 16193307
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-phenylethyl)acetamide
CID 2580282
2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-phenylethyl)acetamide
CID 9253402
2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-methylcyclohexyl)acetamide
CID 16331063
tert-butyl ((S)-1-(4-(((S)-1-((4-fluorophenyl)amino)-1-oxopropan-2-yl)carbamoyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate
CID 16400980
N-(4-fluorophenyl)-N'-(2,2,6,6-tetramethyl-4-piperidyl)oxamide
CID 1912600
propyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 137420679
ethyl N-[2-acetamido-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 10405282
2-(cyclohexylmethylamino)-N-(3-fluorophenyl)acetamide
CID 1091729
N-[3-(dimethylamino)propyl]-N'-(2-fluorophenyl)oxamide
CID 2204549

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate?
The IUPAC name of methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate (CID 95192852) is methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate.
What is the SMILES notation for methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate?
The canonical SMILES for methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate is COC(=O)Nc1cc(NC(=O)C(=O)NC[C@H]2CC=CCC2)ccc1F.
What is the InChIKey of methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate?
The InChIKey is JUWOSZRRXBXKSC-NSHDSACASA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-25-17(24)21-14-9-12(7-8-13(14)18)20-16(23)15(22)19-10-11-5-3-2-4-6-11/h2-3,7-9,11H,4-6,10H2,1H3,(H,19,22)(H,20,23)(H,21,24)/t11-/m0/s1.
What are the key properties of methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate?
methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate has a molecular weight of 349.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 95192852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).