2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

C16H27F2N3O4 — CID 141036378

IUPAC2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1CN1CCN(CC(=O)O)CC1
InChIInChI=1S/C16H27F2N3O4/c1-15(2,3)25-14(24)21-11-16(17,18)8-12(21)9-19-4-6-20(7-5-19)10-13(22)23/h12H,4-11H2,1-3H3,(H,22,23)
InChIKeyVSECHVZXFPIQEM-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.33
Rot. Bonds4

About 2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 141036378) has the molecular formula C16H27F2N3O4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID141036378
Molecular FormulaC16H27F2N3O4
Molecular Weight363.41 g/mol
Exact Mass363.20
IUPAC Name2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1CN1CCN(CC(=O)O)CC1
InChIInChI=1S/C16H27F2N3O4/c1-15(2,3)25-14(24)21-11-16(17,18)8-12(21)9-19-4-6-20(7-5-19)10-13(22)23/h12H,4-11H2,1-3H3,(H,22,23)
InChIKeyVSECHVZXFPIQEM-UHFFFAOYSA-N
XLogP1.33
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

(3S,8aR)-7,7-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
CID 66973102
Tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 69333223
(2R,5R)-4-Carboxymethyl-5-fluoromethyl-2-methyl-piperazine-1-carboxylic acid tert-butyl ester
CID 70980487
(2R,5S)-4-Carboxymethyl-5-((R)-3-fluoro-pyrrolidin-1-ylmethyl)-2-methyl-piperazine-1-carboxylic acid tert-butyl ester
CID 70980962
2-[(2S,5R)-2-[(3-fluoropyrrolidin-1-yl)methyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70980963
2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70981254
2-[2-(Fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 77962099
2-[2-(Difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 77962230
2-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid
CID 146572133
2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 151573857
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 152631521
2-[3-(4,4-Difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 156691265

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (CID 141036378) is 2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is CC(C)(C)OC(=O)N1CC(F)(F)CC1CN1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is VSECHVZXFPIQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N3O4/c1-15(2,3)25-14(24)21-11-16(17,18)8-12(21)9-19-4-6-20(7-5-19)10-13(22)23/h12H,4-11H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 363.41 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 141036378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).