2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

C17H30FN3O4 — CID 70980962

IUPAC2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(CC(=O)O)[C@@H](CN2CC[C@@H](F)C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30FN3O4/c1-12-7-20(11-15(22)23)14(9-19-6-5-13(18)8-19)10-21(12)16(24)25-17(2,3)4/h12-14H,5-11H2,1-4H3,(H,22,23)/t12-,13-,14+/m1/s1
InChIKeyZOBFQPXHCLCOQD-MCIONIFRSA-N
MW359.44 g/mol
LogP1.42
Rot. Bonds4

About 2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (PubChem CID 70980962) has the molecular formula C17H30FN3O4 and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
PubChem CID70980962
Molecular FormulaC17H30FN3O4
Molecular Weight359.44 g/mol
Exact Mass359.22
IUPAC Name2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(CC(=O)O)[C@@H](CN2CC[C@@H](F)C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30FN3O4/c1-12-7-20(11-15(22)23)14(9-19-6-5-13(18)8-19)10-21(12)16(24)25-17(2,3)4/h12-14H,5-11H2,1-4H3,(H,22,23)/t12-,13-,14+/m1/s1
InChIKeyZOBFQPXHCLCOQD-MCIONIFRSA-N
XLogP1.42
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (CID 70980962) is 2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is C[C@@H]1CN(CC(=O)O)[C@@H](CN2CC[C@@H](F)C2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The InChIKey is ZOBFQPXHCLCOQD-MCIONIFRSA-N. The full InChI is InChI=1S/C17H30FN3O4/c1-12-7-20(11-15(22)23)14(9-19-6-5-13(18)8-19)10-21(12)16(24)25-17(2,3)4/h12-14H,5-11H2,1-4H3,(H,22,23)/t12-,13-,14+/m1/s1.
What are the key properties of 2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid has a molecular weight of 359.44 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70980962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).