(3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide

C12H20F3N3O3 — CID 159722594

IUPAC(3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide
SMILESO=C(NC[C@@H]1CCNC1)C(F)(F)F.O=C(O)[C@@H]1CCNC1
InChIInChI=1S/C7H11F3N2O.C5H9NO2/c8-7(9,10)6(13)12-4-5-1-2-11-3-5;7-5(8)4-1-2-6-3-4/h5,11H,1-4H2,(H,12,13);4,6H,1-3H2,(H,7,8)/t5-;4-/m11/s1
InChIKeyNAFOGYIEMGISLB-ZYTCOCFOSA-N
MW311.30 g/mol
LogP-0.05
Rot. Bonds3

About (3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide

(3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide (PubChem CID 159722594) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is (3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name(3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide
PubChem CID159722594
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name(3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide
SMILESO=C(NC[C@@H]1CCNC1)C(F)(F)F.O=C(O)[C@@H]1CCNC1
InChIInChI=1S/C7H11F3N2O.C5H9NO2/c8-7(9,10)6(13)12-4-5-1-2-11-3-5;7-5(8)4-1-2-6-3-4/h5,11H,1-4H2,(H,12,13);4,6H,1-3H2,(H,7,8)/t5-;4-/m11/s1
InChIKeyNAFOGYIEMGISLB-ZYTCOCFOSA-N
XLogP-0.05
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide with MolForge

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Related Compounds

(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 163922265
4-[[5-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
CID 43170784
3-[[5-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 43354914
4-Oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid
CID 54927102
1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 55150448
1-[3-(Methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226699
1-[3-(Ethylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226876
1-[4-(Methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226877
1-[3-(Methylamino)-3-oxopropyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227253
4-[[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
CID 55227462
2-Methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 62674972
1-[5-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 63033005

Frequently Asked Questions

What is the IUPAC name of (3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of (3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide (CID 159722594) is (3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for (3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for (3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide is O=C(NC[C@@H]1CCNC1)C(F)(F)F.O=C(O)[C@@H]1CCNC1.
What is the InChIKey of (3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is NAFOGYIEMGISLB-ZYTCOCFOSA-N. The full InChI is InChI=1S/C7H11F3N2O.C5H9NO2/c8-7(9,10)6(13)12-4-5-1-2-11-3-5;7-5(8)4-1-2-6-3-4/h5,11H,1-4H2,(H,12,13);4,6H,1-3H2,(H,7,8)/t5-;4-/m11/s1.
What are the key properties of (3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide?
(3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 311.30 g/mol, XLogP of -0.05, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 159722594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).