cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H23FN4O3 — CID 122066852

IUPACcis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C17H23FN4O3/c1-17(2)13(14(17)16(24)25)15(23)21(3)8-11-6-10(18)7-22(11)12-4-5-19-9-20-12/h4-5,9-11,13-14H,6-8H2,1-3H3,(H,24,25)/t10-,11-,13-,14+/m0/s1
InChIKeyKVDAJZKBPAHNPK-AUZPSNTRSA-N
MW350.39 g/mol
LogP1.21
Rot. Bonds5

About cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066852) has the molecular formula C17H23FN4O3 and a molecular weight of 350.39 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066852
Molecular FormulaC17H23FN4O3
Molecular Weight350.39 g/mol
Exact Mass350.18
IUPAC Namecis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C17H23FN4O3/c1-17(2)13(14(17)16(24)25)15(23)21(3)8-11-6-10(18)7-22(11)12-4-5-19-9-20-12/h4-5,9-11,13-14H,6-8H2,1-3H3,(H,24,25)/t10-,11-,13-,14+/m0/s1
InChIKeyKVDAJZKBPAHNPK-AUZPSNTRSA-N
XLogP1.21
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066852) is cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is KVDAJZKBPAHNPK-AUZPSNTRSA-N. The full InChI is InChI=1S/C17H23FN4O3/c1-17(2)13(14(17)16(24)25)15(23)21(3)8-11-6-10(18)7-22(11)12-4-5-19-9-20-12/h4-5,9-11,13-14H,6-8H2,1-3H3,(H,24,25)/t10-,11-,13-,14+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 350.39 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).