(2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid

C19H27NO6 — CID 134833545

IUPAC(2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@](CO)(C(=O)O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-13-10-20(17(24)26-18(2,3)4)19(12-21,16(22)23)15(13)25-11-14-8-6-5-7-9-14/h5-9,13,15,21H,10-12H2,1-4H3,(H,22,23)/t13-,15-,19-/m1/s1
InChIKeyPDGBKVJCOJUQON-ZXYWRSMDSA-N
MW365.43 g/mol
LogP2.27
Rot. Bonds5

About (2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid

(2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid (PubChem CID 134833545) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
PubChem CID134833545
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name(2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@](CO)(C(=O)O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-13-10-20(17(24)26-18(2,3)4)19(12-21,16(22)23)15(13)25-11-14-8-6-5-7-9-14/h5-9,13,15,21H,10-12H2,1-4H3,(H,22,23)/t13-,15-,19-/m1/s1
InChIKeyPDGBKVJCOJUQON-ZXYWRSMDSA-N
XLogP2.27
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid (CID 134833545) is (2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@](CO)(C(=O)O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid?
The InChIKey is PDGBKVJCOJUQON-ZXYWRSMDSA-N. The full InChI is InChI=1S/C19H27NO6/c1-13-10-20(17(24)26-18(2,3)4)19(12-21,16(22)23)15(13)25-11-14-8-6-5-7-9-14/h5-9,13,15,21H,10-12H2,1-4H3,(H,22,23)/t13-,15-,19-/m1/s1.
What are the key properties of (2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid?
(2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134833545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).