1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate

C15H25F2NO5 — CID 177252168

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(CCCO)CC(C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO5/c1-14(2,3)23-13(21)18-9-10(11(16)17)8-15(18,6-5-7-19)12(20)22-4/h10-11,19H,5-9H2,1-4H3/t10?,15-/m0/s1
InChIKeySUFNVNFHQUNWMD-WRXSAAJRSA-N
MW337.36 g/mol
LogP2.19
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 177252168) has the molecular formula C15H25F2NO5 and a molecular weight of 337.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
PubChem CID177252168
Molecular FormulaC15H25F2NO5
Molecular Weight337.36 g/mol
Exact Mass337.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(CCCO)CC(C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO5/c1-14(2,3)23-13(21)18-9-10(11(16)17)8-15(18,6-5-7-19)12(20)22-4/h10-11,19H,5-9H2,1-4H3/t10?,15-/m0/s1
InChIKeySUFNVNFHQUNWMD-WRXSAAJRSA-N
XLogP2.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59610399
4-(4,4-Difluoro-pentyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester
CID 69471865
4-(3,3-Difluoro-pentyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester
CID 69471954
4-(Difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69671756
(2S,4S)-1-(tert-butoxycarbonyl)-4-((difluoromethoxy)methyl)pyrrolidine-2-carboxylic acid
CID 69672764
(2S,4S)-4-(difluoromethoxymethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 89675485
1-tert-butyl 2-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 118019739
O1-tert-butyl O2-methyl (2R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 123760556
(4S)-4-(difluoromethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129108075
3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 169228100
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate
CID 169315439
1-O-tert-butyl 2-O-methyl (2S,4S)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
CID 170649881

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate (CID 177252168) is 1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(CCCO)CC(C(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is SUFNVNFHQUNWMD-WRXSAAJRSA-N. The full InChI is InChI=1S/C15H25F2NO5/c1-14(2,3)23-13(21)18-9-10(11(16)17)8-15(18,6-5-7-19)12(20)22-4/h10-11,19H,5-9H2,1-4H3/t10?,15-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 337.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 177252168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).