benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate

C20H18F2N2O5 — CID 58763318

IUPACbenzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H18F2N2O5/c21-20(22)28-16-9-8-14(11-17(16)29-20)23-18(25)15-7-4-10-24(15)19(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,23,25)/t15-/m0/s1
InChIKeyGKLGXOHJPOOWPS-HNNXBMFYSA-N
MW404.37 g/mol
LogP3.75
Rot. Bonds4

About benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58763318) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID58763318
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Namebenzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H18F2N2O5/c21-20(22)28-16-9-8-14(11-17(16)29-20)23-18(25)15-7-4-10-24(15)19(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,23,25)/t15-/m0/s1
InChIKeyGKLGXOHJPOOWPS-HNNXBMFYSA-N
XLogP3.75
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 58763318) is benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc2c(c1)OC(F)(F)O2)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GKLGXOHJPOOWPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c21-20(22)28-16-9-8-14(11-17(16)29-20)23-18(25)15-7-4-10-24(15)19(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,23,25)/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 404.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58763318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).