(2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid

C10H13FN4O3 — CID 155389090

IUPAC(2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCn1cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)cn1
InChIInChI=1S/C10H13FN4O3/c1-14-5-7(3-12-14)13-9(16)8-2-6(11)4-15(8)10(17)18/h3,5-6,8H,2,4H2,1H3,(H,13,16)(H,17,18)/t6-,8+/m1/s1
InChIKeyHTNNYUJPMAOSGM-SVRRBLITSA-N
MW256.24 g/mol
LogP0.45
Rot. Bonds2

About (2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 155389090) has the molecular formula C10H13FN4O3 and a molecular weight of 256.24 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID155389090
Molecular FormulaC10H13FN4O3
Molecular Weight256.24 g/mol
Exact Mass256.10
IUPAC Name(2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCn1cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)cn1
InChIInChI=1S/C10H13FN4O3/c1-14-5-7(3-12-14)13-9(16)8-2-6(11)4-15(8)10(17)18/h3,5-6,8H,2,4H2,1H3,(H,13,16)(H,17,18)/t6-,8+/m1/s1
InChIKeyHTNNYUJPMAOSGM-SVRRBLITSA-N
XLogP0.45
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 54594203
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CID 56807128
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CID 53513952
CID 53513952
CID 71986184
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CID 128255890
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CID 164641679
CID 164641679
CID 135307990
CID 135307990
CID 135307994
CID 135307994
CID 135308015
CID 135308015
CID 151263204
CID 151263204

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid (CID 155389090) is (2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid is Cn1cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)cn1.
What is the InChIKey of (2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is HTNNYUJPMAOSGM-SVRRBLITSA-N. The full InChI is InChI=1S/C10H13FN4O3/c1-14-5-7(3-12-14)13-9(16)8-2-6(11)4-15(8)10(17)18/h3,5-6,8H,2,4H2,1H3,(H,13,16)(H,17,18)/t6-,8+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 256.24 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155389090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).