[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate

C18H17ClN2O4 — CID 8951363

IUPAC[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-c2ccccc2Cl)o1)C(=O)N(C)CCC#N
InChIInChI=1S/C18H17ClN2O4/c1-12(17(22)21(2)11-5-10-20)24-18(23)16-9-8-15(25-16)13-6-3-4-7-14(13)19/h3-4,6-9,12H,5,11H2,1-2H3/t12-/m0/s1
InChIKeyAACCOWKWCHPYJM-LBPRGKRZSA-N
MW360.80 g/mol
LogP3.52
Rot. Bonds6

About [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate (PubChem CID 8951363) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
PubChem CID8951363
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-c2ccccc2Cl)o1)C(=O)N(C)CCC#N
InChIInChI=1S/C18H17ClN2O4/c1-12(17(22)21(2)11-5-10-20)24-18(23)16-9-8-15(25-16)13-6-3-4-7-14(13)19/h3-4,6-9,12H,5,11H2,1-2H3/t12-/m0/s1
InChIKeyAACCOWKWCHPYJM-LBPRGKRZSA-N
XLogP3.52
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate with MolForge

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Related Compounds

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 46624947
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9385190
N-(3-amino-4-methylpentyl)-5-(2-chlorophenyl)-N-methylfuran-2-carboxamide
CID 119658454
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307971
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 8575596
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952665
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739199
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
CID 9383346
5-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 9085023
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959941
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 43026763
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 9060715

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate?
The IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate (CID 8951363) is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate?
The canonical SMILES for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate is C[C@H](OC(=O)c1ccc(-c2ccccc2Cl)o1)C(=O)N(C)CCC#N.
What is the InChIKey of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate?
The InChIKey is AACCOWKWCHPYJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-12(17(22)21(2)11-5-10-20)24-18(23)16-9-8-15(25-16)13-6-3-4-7-14(13)19/h3-4,6-9,12H,5,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate?
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate has a molecular weight of 360.80 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate is sourced from PubChem (CID 8951363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).