methyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate

C16H30FN3O2 — CID 98772364

IUPACmethyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate
SMILESCOC(=O)[C@H](F)CN1CCN(CCN2[C@@H](C)CC[C@@H]2C)CC1
InChIInChI=1S/C16H30FN3O2/c1-13-4-5-14(2)20(13)11-10-18-6-8-19(9-7-18)12-15(17)16(21)22-3/h13-15H,4-12H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeyDHRKINHRJKVRHU-SOUVJXGZSA-N
MW315.43 g/mol
LogP0.99
Rot. Bonds6

About methyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate

methyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate (PubChem CID 98772364) has the molecular formula C16H30FN3O2 and a molecular weight of 315.43 g/mol. Its IUPAC name is methyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate
PubChem CID98772364
Molecular FormulaC16H30FN3O2
Molecular Weight315.43 g/mol
Exact Mass315.23
IUPAC Namemethyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate
SMILESCOC(=O)[C@H](F)CN1CCN(CCN2[C@@H](C)CC[C@@H]2C)CC1
InChIInChI=1S/C16H30FN3O2/c1-13-4-5-14(2)20(13)11-10-18-6-8-19(9-7-18)12-15(17)16(21)22-3/h13-15H,4-12H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeyDHRKINHRJKVRHU-SOUVJXGZSA-N
XLogP0.99
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate?
The IUPAC name of methyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate (CID 98772364) is methyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate.
What is the SMILES notation for methyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate?
The canonical SMILES for methyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate is COC(=O)[C@H](F)CN1CCN(CCN2[C@@H](C)CC[C@@H]2C)CC1.
What is the InChIKey of methyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate?
The InChIKey is DHRKINHRJKVRHU-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H30FN3O2/c1-13-4-5-14(2)20(13)11-10-18-6-8-19(9-7-18)12-15(17)16(21)22-3/h13-15H,4-12H2,1-3H3/t13-,14-,15+/m0/s1.
What are the key properties of methyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate?
methyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate has a molecular weight of 315.43 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-2-fluoropropanoate is sourced from PubChem (CID 98772364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).