(2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid

C9H13F2NO5 — CID 106167993

IUPAC(2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(NCC(F)(F)CO)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C9H13F2NO5/c10-9(11,4-13)3-12-7(14)5-1-2-6(17-5)8(15)16/h5-6,13H,1-4H2,(H,12,14)(H,15,16)/t5-,6+/m0/s1
InChIKeyFJJRKMWBBOIPAA-NTSWFWBYSA-N
MW253.20 g/mol
LogP-0.64
Rot. Bonds5

About (2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 106167993) has the molecular formula C9H13F2NO5 and a molecular weight of 253.20 g/mol. Its IUPAC name is (2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID106167993
Molecular FormulaC9H13F2NO5
Molecular Weight253.20 g/mol
Exact Mass253.08
IUPAC Name(2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(NCC(F)(F)CO)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C9H13F2NO5/c10-9(11,4-13)3-12-7(14)5-1-2-6(17-5)8(15)16/h5-6,13H,1-4H2,(H,12,14)(H,15,16)/t5-,6+/m0/s1
InChIKeyFJJRKMWBBOIPAA-NTSWFWBYSA-N
XLogP-0.64
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
(2R,5S)-5-(cyclopropylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944290
N-(2,2-difluoro-3-hydroxypropyl)cyclohexanecarboxamide
CID 104858285
(2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid
CID 107846499
(2R,5S)-5-[(4-hydroxy-2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102945735
(2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid
CID 106252357
5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688288
5-[2-(carbamoylamino)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102688875
(2R,5S)-5-[(3-hydroxy-2-methylpropyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945348
(2R,5S)-5-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945543
(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635
(2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid
CID 102945679

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid (CID 106167993) is (2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid is O=C(NCC(F)(F)CO)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is FJJRKMWBBOIPAA-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H13F2NO5/c10-9(11,4-13)3-12-7(14)5-1-2-6(17-5)8(15)16/h5-6,13H,1-4H2,(H,12,14)(H,15,16)/t5-,6+/m0/s1.
What are the key properties of (2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 253.20 g/mol, XLogP of -0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 106167993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).