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

C18H25NO5 — CID 171098258

IUPAC(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)CC1(C)C(=O)O
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-16(22)19-11-14(10-18(19,4)15(20)21)23-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,20,21)/t14-,18?/m1/s1
InChIKeyUVGKGUPYRBNJQG-IKJXHCRLSA-N
MW335.40 g/mol
LogP3.06
Rot. Bonds4

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

(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (PubChem CID 171098258) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
PubChem CID171098258
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)CC1(C)C(=O)O
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-16(22)19-11-14(10-18(19,4)15(20)21)23-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,20,21)/t14-,18?/m1/s1
InChIKeyUVGKGUPYRBNJQG-IKJXHCRLSA-N
XLogP3.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

tert-butyl (2S,4S)-2-benzyl-2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391049
(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 125425287
tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391602
(2R,4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 66593351
(2S,4R)-4-aminooxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90726788
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 70052326
2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate
CID 152707496
tert-butyl (7R)-7-methyl-2-phenylmethoxy-8-oxa-5-azaspiro[3.5]nonane-5-carboxylate
CID 121282478
tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 11953306
(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yloxypyrrolidine-2-carboxylic acid
CID 125425253
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitrooxypyrrolidine-2-carboxylic acid
CID 91209157

Frequently Asked Questions

What is the IUPAC name of (4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (CID 171098258) is (4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)CC1(C)C(=O)O.
What is the InChIKey of (4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The InChIKey is UVGKGUPYRBNJQG-IKJXHCRLSA-N. The full InChI is InChI=1S/C18H25NO5/c1-17(2,3)24-16(22)19-11-14(10-18(19,4)15(20)21)23-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,20,21)/t14-,18?/m1/s1.
What are the key properties of (4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 171098258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).