benzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

C17H24FNO6S — CID 18642541

IUPACbenzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(F)COC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H24FNO6S/c1-13(18)10-23-12-15-8-16(25-26(2,21)22)9-19(15)17(20)24-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t13?,15-,16+/m0/s1
InChIKeyZKLPGEZZQUVKJG-PXWJKWRZSA-N
MW389.45 g/mol
LogP2.12
Rot. Bonds8

About benzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

benzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 18642541) has the molecular formula C17H24FNO6S and a molecular weight of 389.45 g/mol. Its IUPAC name is benzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID18642541
Molecular FormulaC17H24FNO6S
Molecular Weight389.45 g/mol
Exact Mass389.13
IUPAC Namebenzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(F)COC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H24FNO6S/c1-13(18)10-23-12-15-8-16(25-26(2,21)22)9-19(15)17(20)24-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t13?,15-,16+/m0/s1
InChIKeyZKLPGEZZQUVKJG-PXWJKWRZSA-N
XLogP2.12
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-benzyl 1-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate
CID 15547570
(2R,3R)-3-Fluoro-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester
CID 68284516
Benzyl 2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 46945504
benzyl (2S)-2-((chlorosulfonyl)methyl)pyrrolidine-1-carboxylate
CID 25198074
Phenylmethyl 2-((chlorosulfonyl)methyl)-1-pyrrolidinecarboxylate
CID 47002984
benzyl (2S,4S)-2-((chlorosulfonyl)methyl)-4-fluoropyrrolidine-1-carboxylate
CID 145915776
Phenylmethyl 3,6-dihydro-2-propyl-4-(((trifluoromethyl)sulfonyl)oxy)-1(2H)-pyridinecarboxylate
CID 11112299
(2r,3r,4r)-N-benzyloxylcarbonyl-2-benzyloxymethyl-4-fluoro-3-hydroxyl-pyrrolidine
CID 129713816
benzyl (2S,6R)-2,6-dipropyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134931934
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 178342631
tert-butyl (4R)-2,2-dimethyl-4-[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 178342632
benzyl (2R)-2-[(2S)-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 638419

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 18642541) is benzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is CC(F)COC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is ZKLPGEZZQUVKJG-PXWJKWRZSA-N. The full InChI is InChI=1S/C17H24FNO6S/c1-13(18)10-23-12-15-8-16(25-26(2,21)22)9-19(15)17(20)24-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t13?,15-,16+/m0/s1.
What are the key properties of benzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
benzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-2-(2-fluoropropoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 18642541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).