1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid

C19H27NO6 — CID 20752373

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(OCCOCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C19H27NO6/c1-19(2,3)26-18(23)20-12-15(11-16(20)17(21)22)25-10-9-24-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,21,22)
InChIKeyJGZIBSQXMAKKSI-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.68
Rot. Bonds7

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid (PubChem CID 20752373) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
PubChem CID20752373
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(OCCOCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C19H27NO6/c1-19(2,3)26-18(23)20-12-15(11-16(20)17(21)22)25-10-9-24-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,21,22)
InChIKeyJGZIBSQXMAKKSI-UHFFFAOYSA-N
XLogP2.68
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 159933465
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
(2S,4S)-4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15222300
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923
(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59906891
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid (CID 20752373) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(OCCOCc2ccccc2)CC1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is JGZIBSQXMAKKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-19(2,3)26-18(23)20-12-15(11-16(20)17(21)22)25-10-9-24-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,21,22).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20752373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).