(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

C17H21FN2O4 — CID 56740974

IUPAC(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCN1[C@H](C(=O)O)C[C@H](C(=O)N2CCOCC2)[C@@H]1c1ccccc1F
InChIInChI=1S/C17H21FN2O4/c1-19-14(17(22)23)10-12(16(21)20-6-8-24-9-7-20)15(19)11-4-2-3-5-13(11)18/h2-5,12,14-15H,6-10H2,1H3,(H,22,23)/t12-,14-,15-/m0/s1
InChIKeySOZIFVNBNPGFLK-QEJZJMRPSA-N
MW336.36 g/mol
LogP1.13
Rot. Bonds3

About (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 56740974) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID56740974
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCN1[C@H](C(=O)O)C[C@H](C(=O)N2CCOCC2)[C@@H]1c1ccccc1F
InChIInChI=1S/C17H21FN2O4/c1-19-14(17(22)23)10-12(16(21)20-6-8-24-9-7-20)15(19)11-4-2-3-5-13(11)18/h2-5,12,14-15H,6-10H2,1H3,(H,22,23)/t12-,14-,15-/m0/s1
InChIKeySOZIFVNBNPGFLK-QEJZJMRPSA-N
XLogP1.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 44201421
[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate
CID 44201484
[(2R)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 44201497
N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201564
N-benzyl-2-[(3R,5Z,9S,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201669
N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201685
[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 44201798
N-benzyl-2-[(3R,5Z,8S,12S)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201970
N-benzyl-2-[(3R,5Z,8R,12S)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201559
N-benzyl-2-[(3S,5Z,9R,13S)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201609
N-benzyl-2-[(3R,5Z,8S,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201624
N-benzyl-2-[(3S,5Z,8S,12S)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201714

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 56740974) is (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid is CN1[C@H](C(=O)O)C[C@H](C(=O)N2CCOCC2)[C@@H]1c1ccccc1F.
What is the InChIKey of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SOZIFVNBNPGFLK-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-19-14(17(22)23)10-12(16(21)20-6-8-24-9-7-20)15(19)11-4-2-3-5-13(11)18/h2-5,12,14-15H,6-10H2,1H3,(H,22,23)/t12-,14-,15-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56740974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).