tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate

C15H26FNO4 — CID 58303281

IUPACtert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC2CCCCO2)C[C@H]1CF
InChIInChI=1S/C15H26FNO4/c1-15(2,3)21-14(18)17-10-12(8-11(17)9-16)20-13-6-4-5-7-19-13/h11-13H,4-10H2,1-3H3/t11-,12-,13?/m0/s1
InChIKeyCEEJPCWOYVMALV-VYAYZGMFSA-N
MW303.37 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (PubChem CID 58303281) has the molecular formula C15H26FNO4 and a molecular weight of 303.37 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
PubChem CID58303281
Molecular FormulaC15H26FNO4
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Nametert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC2CCCCO2)C[C@H]1CF
InChIInChI=1S/C15H26FNO4/c1-15(2,3)21-14(18)17-10-12(8-11(17)9-16)20-13-6-4-5-7-19-13/h11-13H,4-10H2,1-3H3/t11-,12-,13?/m0/s1
InChIKeyCEEJPCWOYVMALV-VYAYZGMFSA-N
XLogP2.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 14117032
Tert-butyl 2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 14117031
tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 20648572
tert-butyl N-(3-fluoropropyl)-N-[2-(oxan-2-yloxy)ethyl]carbamate
CID 57694909
tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303414
(2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 67212661
Tert-butyl 2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 76753488
3-Fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
CID 90157832
4-Fluoro-3-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
CID 90158143
tert-butyl (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 134321280
(2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 138731740
tert-butyl (2S,4R)-2-(1-fluorobutyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 139309139

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (CID 58303281) is tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](OC2CCCCO2)C[C@H]1CF.
What is the InChIKey of tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The InChIKey is CEEJPCWOYVMALV-VYAYZGMFSA-N. The full InChI is InChI=1S/C15H26FNO4/c1-15(2,3)21-14(18)17-10-12(8-11(17)9-16)20-13-6-4-5-7-19-13/h11-13H,4-10H2,1-3H3/t11-,12-,13?/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate has a molecular weight of 303.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58303281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).