tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate

C14H22F2N2O4 — CID 68811255

IUPACtert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@@H](F)[C@@H](F)C1
InChIInChI=1S/C14H22F2N2O4/c1-14(2,3)22-13(21)18-5-8(19)4-11(18)12(20)17-6-9(15)10(16)7-17/h8-11,19H,4-7H2,1-3H3/t8-,9-,10+,11+/m1/s1
InChIKeyUOPTXWVZJWOONM-ZNSHCXBVSA-N
MW320.34 g/mol
LogP0.88
Rot. Bonds1

About tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 68811255) has the molecular formula C14H22F2N2O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID68811255
Molecular FormulaC14H22F2N2O4
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Nametert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@@H](F)[C@@H](F)C1
InChIInChI=1S/C14H22F2N2O4/c1-14(2,3)22-13(21)18-5-8(19)4-11(18)12(20)17-6-9(15)10(16)7-17/h8-11,19H,4-7H2,1-3H3/t8-,9-,10+,11+/m1/s1
InChIKeyUOPTXWVZJWOONM-ZNSHCXBVSA-N
XLogP0.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4R)-4-hydroxy-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 170263821
tert-butyl (2S,4R)-4-hydroxy-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 685563
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664
tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate
CID 99825578
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
tert-butyl 4-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 154523095
1-O-tert-butyl 2-O-(2-methylpropanoyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 123668646
tert-butyl (2S,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 97103095
tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 162342554
tert-butyl (2R,4R)-4-hydroxy-2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 166771165
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate (CID 68811255) is tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@@H](F)[C@@H](F)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is UOPTXWVZJWOONM-ZNSHCXBVSA-N. The full InChI is InChI=1S/C14H22F2N2O4/c1-14(2,3)22-13(21)18-5-8(19)4-11(18)12(20)17-6-9(15)10(16)7-17/h8-11,19H,4-7H2,1-3H3/t8-,9-,10+,11+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 320.34 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 68811255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).