methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate

C16H17ClFN3O3 — CID 170938341

IUPACmethyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(NC(=O)CCl)c(NCC2(CC#N)CC2)c1
InChIInChI=1S/C16H17ClFN3O3/c1-24-15(23)10-6-11(18)14(21-13(22)8-17)12(7-10)20-9-16(2-3-16)4-5-19/h6-7,20H,2-4,8-9H2,1H3,(H,21,22)
InChIKeyJGXCWIAYRRPNFJ-UHFFFAOYSA-N
MW353.78 g/mol
LogP2.90
Rot. Bonds7

About methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate

methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate (PubChem CID 170938341) has the molecular formula C16H17ClFN3O3 and a molecular weight of 353.78 g/mol. Its IUPAC name is methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate
PubChem CID170938341
Molecular FormulaC16H17ClFN3O3
Molecular Weight353.78 g/mol
Exact Mass353.09
IUPAC Namemethyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(NC(=O)CCl)c(NCC2(CC#N)CC2)c1
InChIInChI=1S/C16H17ClFN3O3/c1-24-15(23)10-6-11(18)14(21-13(22)8-17)12(7-10)20-9-16(2-3-16)4-5-19/h6-7,20H,2-4,8-9H2,1H3,(H,21,22)
InChIKeyJGXCWIAYRRPNFJ-UHFFFAOYSA-N
XLogP2.90
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate with MolForge

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Related Compounds

2-[1-[(5-chloro-2-fluoroanilino)methyl]cyclopropyl]acetonitrile
CID 65479769
2-[1-[(5-chloro-2-methylanilino)methyl]cyclopropyl]acetonitrile
CID 65479940
[2-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-methylphenyl]carbamic acid
CID 174198271
2-[1-[(3,4,5-trifluoroanilino)methyl]cyclopropyl]acetonitrile
CID 65498604
N-[3-[[1-(cyanomethyl)cyclopropyl]methylamino]phenyl]acetamide
CID 65479559
2-[1-[(2-methoxy-5-methylanilino)methyl]cyclopropyl]acetonitrile
CID 65482331
methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
CID 66521938
2-[1-[(3-chloro-4-fluoroanilino)methyl]cyclopropyl]acetonitrile
CID 83107958
2-[1-[(2-bromo-5-fluoroanilino)methyl]cyclopropyl]acetonitrile
CID 107635993
[1-(cyanomethyl)cyclopropyl]methyl 3-amino-4-fluorobenzoate
CID 65496794
methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate
CID 166524679
methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate
CID 65480365

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate?
The IUPAC name of methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate (CID 170938341) is methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate.
What is the SMILES notation for methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate?
The canonical SMILES for methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate is COC(=O)c1cc(F)c(NC(=O)CCl)c(NCC2(CC#N)CC2)c1.
What is the InChIKey of methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate?
The InChIKey is JGXCWIAYRRPNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O3/c1-24-15(23)10-6-11(18)14(21-13(22)8-17)12(7-10)20-9-16(2-3-16)4-5-19/h6-7,20H,2-4,8-9H2,1H3,(H,21,22).
What are the key properties of methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate?
methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate has a molecular weight of 353.78 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloroacetyl)amino]-3-[[1-(cyanomethyl)cyclopropyl]methylamino]-5-fluorobenzoate is sourced from PubChem (CID 170938341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).