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

C15H27NO4 — CID 58303341

IUPACtert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](OC2CCCCO2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-11-9-12(19-13-7-5-6-8-18-13)10-16(11)14(17)20-15(2,3)4/h11-13H,5-10H2,1-4H3/t11-,12+,13?/m1/s1
InChIKeyYOKKQQNIBXHNKF-OJRHAOMCSA-N
MW285.38 g/mol
LogP2.93
Rot. Bonds2

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

tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (PubChem CID 58303341) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
PubChem CID58303341
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](OC2CCCCO2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-11-9-12(19-13-7-5-6-8-18-13)10-16(11)14(17)20-15(2,3)4/h11-13H,5-10H2,1-4H3/t11-,12+,13?/m1/s1
InChIKeyYOKKQQNIBXHNKF-OJRHAOMCSA-N
XLogP2.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.93
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,4S)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303281
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
tert-butyl (2S,4S)-4-(oxan-2-yloxy)-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 140213769

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (CID 58303341) is tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is C[C@@H]1C[C@H](OC2CCCCO2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The InChIKey is YOKKQQNIBXHNKF-OJRHAOMCSA-N. The full InChI is InChI=1S/C15H27NO4/c1-11-9-12(19-13-7-5-6-8-18-13)10-16(11)14(17)20-15(2,3)4/h11-13H,5-10H2,1-4H3/t11-,12+,13?/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate has a molecular weight of 285.38 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58303341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).