(2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid

C11H18FNO4 — CID 138731740

IUPAC(2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](OC2CCCCO2)C[C@H]1CF
InChIInChI=1S/C11H18FNO4/c12-6-8-5-9(7-13(8)11(14)15)17-10-3-1-2-4-16-10/h8-10H,1-7H2,(H,14,15)/t8-,9+,10?/m0/s1
InChIKeyQPIDVTDLZAQMPO-QIIDTADFSA-N
MW247.27 g/mol
LogP1.62
Rot. Bonds3

About (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid

(2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid (PubChem CID 138731740) has the molecular formula C11H18FNO4 and a molecular weight of 247.27 g/mol. Its IUPAC name is (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
PubChem CID138731740
Molecular FormulaC11H18FNO4
Molecular Weight247.27 g/mol
Exact Mass247.12
IUPAC Name(2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](OC2CCCCO2)C[C@H]1CF
InChIInChI=1S/C11H18FNO4/c12-6-8-5-9(7-13(8)11(14)15)17-10-3-1-2-4-16-10/h8-10H,1-7H2,(H,14,15)/t8-,9+,10?/m0/s1
InChIKeyQPIDVTDLZAQMPO-QIIDTADFSA-N
XLogP1.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
tert-butyl (2S,4S)-4-(oxan-2-yloxy)-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 140213769
2-(Oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
CID 22054576
tert-butyl (2R,4S)-2-methyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303341

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid (CID 138731740) is (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](OC2CCCCO2)C[C@H]1CF.
What is the InChIKey of (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
The InChIKey is QPIDVTDLZAQMPO-QIIDTADFSA-N. The full InChI is InChI=1S/C11H18FNO4/c12-6-8-5-9(7-13(8)11(14)15)17-10-3-1-2-4-16-10/h8-10H,1-7H2,(H,14,15)/t8-,9+,10?/m0/s1.
What are the key properties of (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
(2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(fluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138731740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).