(2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid

C18H25NO5 — CID 58984964

IUPAC(2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-14(9-10-15(19)16(20)21)12-23-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyJSHLGNPTKNSFEF-GJZGRUSLSA-N
MW335.40 g/mol
LogP3.06
Rot. Bonds5

About (2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid

(2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 58984964) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID58984964
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-14(9-10-15(19)16(20)21)12-23-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyJSHLGNPTKNSFEF-GJZGRUSLSA-N
XLogP3.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid (CID 58984964) is (2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)CC[C@H]1C(=O)O.
What is the InChIKey of (2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JSHLGNPTKNSFEF-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-14(9-10-15(19)16(20)21)12-23-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,21)/t14-,15-/m0/s1.
What are the key properties of (2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid?
(2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58984964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).