(2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid

C20H27FN2O4 — CID 56746716

IUPAC(2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1[C@H](C(=O)O)C[C@H](C(=O)NCC2(CO)CCCC2)[C@@H]1c1ccccc1F
InChIInChI=1S/C20H27FN2O4/c1-23-16(19(26)27)10-14(17(23)13-6-2-3-7-15(13)21)18(25)22-11-20(12-24)8-4-5-9-20/h2-3,6-7,14,16-17,24H,4-5,8-12H2,1H3,(H,22,25)(H,26,27)/t14-,16-,17-/m0/s1
InChIKeyZDOBNJVTNJXHRF-XIRDDKMYSA-N
MW378.44 g/mol
LogP1.94
Rot. Bonds6

About (2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56746716) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is (2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56746716
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name(2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1[C@H](C(=O)O)C[C@H](C(=O)NCC2(CO)CCCC2)[C@@H]1c1ccccc1F
InChIInChI=1S/C20H27FN2O4/c1-23-16(19(26)27)10-14(17(23)13-6-2-3-7-15(13)21)18(25)22-11-20(12-24)8-4-5-9-20/h2-3,6-7,14,16-17,24H,4-5,8-12H2,1H3,(H,22,25)(H,26,27)/t14-,16-,17-/m0/s1
InChIKeyZDOBNJVTNJXHRF-XIRDDKMYSA-N
XLogP1.94
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid (CID 56746716) is (2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid is CN1[C@H](C(=O)O)C[C@H](C(=O)NCC2(CO)CCCC2)[C@@H]1c1ccccc1F.
What is the InChIKey of (2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ZDOBNJVTNJXHRF-XIRDDKMYSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-23-16(19(26)27)10-14(17(23)13-6-2-3-7-15(13)21)18(25)22-11-20(12-24)8-4-5-9-20/h2-3,6-7,14,16-17,24H,4-5,8-12H2,1H3,(H,22,25)(H,26,27)/t14-,16-,17-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 378.44 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(2-fluorophenyl)-4-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56746716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).