1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate

C14H22FNO4 — CID 142261937

IUPAC1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(F)CN1C(=O)OCC1CCCCC1
InChIInChI=1S/C14H22FNO4/c1-19-13(17)12-7-11(15)8-16(12)14(18)20-9-10-5-3-2-4-6-10/h10-12H,2-9H2,1H3/t11?,12-/m0/s1
InChIKeyNLIKSBHIHJSOBO-KIYNQFGBSA-N
MW287.33 g/mol
LogP2.29
Rot. Bonds3

About 1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate

1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 142261937) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID142261937
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(F)CN1C(=O)OCC1CCCCC1
InChIInChI=1S/C14H22FNO4/c1-19-13(17)12-7-11(15)8-16(12)14(18)20-9-10-5-3-2-4-6-10/h10-12H,2-9H2,1H3/t11?,12-/m0/s1
InChIKeyNLIKSBHIHJSOBO-KIYNQFGBSA-N
XLogP2.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-cyclohexyl-propyl ester
CID 44365450
L-Proline, N-(cyclohexanecarbonyl)-, ethyl ester
CID 54979384
1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate
CID 18446446
4-(3,3-Difluoro-pentyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69469846
4-(3,3-Difluoro-butyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69470507
4-Butyl-4-fluoro-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69473620
4-(4,4-Difluoro-pentyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69474247
1-Tert-butyl 2-methyl 2-(2-fluoroethyl)pyrrolidine-1,2-dicarboxylate
CID 83080657
1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122451399
2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126670669
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 169225503
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate
CID 169225504

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate (CID 142261937) is 1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(F)CN1C(=O)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is NLIKSBHIHJSOBO-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-19-13(17)12-7-11(15)8-16(12)14(18)20-9-10-5-3-2-4-6-10/h10-12H,2-9H2,1H3/t11?,12-/m0/s1.
What are the key properties of 1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate?
1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 287.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 2-O-methyl (2S)-4-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 142261937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).