tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

C16H24F2N2O7S — CID 177252460

IUPACtert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@H]1N(C(=O)OC(C)(C)C)C[C@@H](NS(=O)(=O)C(=O)C2CC2)C1(F)F
InChIInChI=1S/C16H24F2N2O7S/c1-15(2,3)27-14(23)20-8-10(16(17,18)11(20)7-12(21)26-4)19-28(24,25)13(22)9-5-6-9/h9-11,19H,5-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyMLNKVKPQTZMQEU-GHMZBOCLSA-N
MW426.44 g/mol
LogP1.03
Rot. Bonds5

About tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 177252460) has the molecular formula C16H24F2N2O7S and a molecular weight of 426.44 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID177252460
Molecular FormulaC16H24F2N2O7S
Molecular Weight426.44 g/mol
Exact Mass426.13
IUPAC Nametert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@H]1N(C(=O)OC(C)(C)C)C[C@@H](NS(=O)(=O)C(=O)C2CC2)C1(F)F
InChIInChI=1S/C16H24F2N2O7S/c1-15(2,3)27-14(23)20-8-10(16(17,18)11(20)7-12(21)26-4)19-28(24,25)13(22)9-5-6-9/h9-11,19H,5-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyMLNKVKPQTZMQEU-GHMZBOCLSA-N
XLogP1.03
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate
CID 171548078
tert-butyl 2-(2-methoxy-2-oxoethyl)-3,3,5-trimethylpiperidine-1-carboxylate
CID 123854967
tert-butyl 2-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 77421281
tert-butyl (2R,4R)-4-[ethylsulfonyl-[(4-methoxyphenyl)methyl]amino]-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 171548057
tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 171548318
tert-butyl 4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 75217731
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045648
1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 86336983
tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 124662507
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
tert-butyl (5S)-2-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperidine-1-carboxylate
CID 163547401

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 177252460) is tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is COC(=O)C[C@H]1N(C(=O)OC(C)(C)C)C[C@@H](NS(=O)(=O)C(=O)C2CC2)C1(F)F.
What is the InChIKey of tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is MLNKVKPQTZMQEU-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H24F2N2O7S/c1-15(2,3)27-14(23)20-8-10(16(17,18)11(20)7-12(21)26-4)19-28(24,25)13(22)9-5-6-9/h9-11,19H,5-8H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177252460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).