[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

C20H26FNO5S — CID 8574995

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESC[C@@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H26FNO5S/c1-14(18(23)22(2)17-9-12-28(25,26)13-17)27-19(24)20(10-3-4-11-20)15-5-7-16(21)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyBJYPCDNSUQOQCW-PBHICJAKSA-N
MW411.50 g/mol
LogP2.21
Rot. Bonds5

About [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 8574995) has the molecular formula C20H26FNO5S and a molecular weight of 411.50 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID8574995
Molecular FormulaC20H26FNO5S
Molecular Weight411.50 g/mol
Exact Mass411.15
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESC[C@@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H26FNO5S/c1-14(18(23)22(2)17-9-12-28(25,26)13-17)27-19(24)20(10-3-4-11-20)15-5-7-16(21)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyBJYPCDNSUQOQCW-PBHICJAKSA-N
XLogP2.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309659
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995634
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41188037
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455369
2-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 110355714
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 55421787
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 26008872
N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide
CID 110296558
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550211
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 113198221
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
CID 94180332

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 8574995) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is C[C@@H](OC(=O)C1(c2ccc(F)cc2)CCCC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is BJYPCDNSUQOQCW-PBHICJAKSA-N. The full InChI is InChI=1S/C20H26FNO5S/c1-14(18(23)22(2)17-9-12-28(25,26)13-17)27-19(24)20(10-3-4-11-20)15-5-7-16(21)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 8574995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).