(2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate

C17H23NO5 — CID 22802677

IUPAC(2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)OC(=O)[C@H]1NCCC1OCc1ccccc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(20)22-15(19)14-13(9-10-18-14)21-11-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3/t13?,14-/m0/s1
InChIKeyJOOQCFQTTNNVJL-KZUDCZAMSA-N
MW321.37 g/mol
LogP2.41
Rot. Bonds4

About (2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate

(2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate (PubChem CID 22802677) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate
PubChem CID22802677
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)OC(=O)[C@H]1NCCC1OCc1ccccc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(20)22-15(19)14-13(9-10-18-14)21-11-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3/t13?,14-/m0/s1
InChIKeyJOOQCFQTTNNVJL-KZUDCZAMSA-N
XLogP2.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate (CID 22802677) is (2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate is CC(C)(C)OC(=O)OC(=O)[C@H]1NCCC1OCc1ccccc1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate?
The InChIKey is JOOQCFQTTNNVJL-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(20)22-15(19)14-13(9-10-18-14)21-11-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3/t13?,14-/m0/s1.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate?
(2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 22802677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).