tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate

C17H28N2O5 — CID 101040687

IUPACtert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate
SMILESCOCO[C@H]1CCCN1C(=O)[C@]1(C)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O5/c1-16(2,3)24-15(21)19-11-7-9-17(19,4)14(20)18-10-6-8-13(18)23-12-22-5/h7,9,13H,6,8,10-12H2,1-5H3/t13-,17-/m0/s1
InChIKeyVJTPWUNARKDNNH-GUYCJALGSA-N
MW340.42 g/mol
LogP2.12
Rot. Bonds4

About tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate

tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate (PubChem CID 101040687) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate
PubChem CID101040687
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Nametert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate
SMILESCOCO[C@H]1CCCN1C(=O)[C@]1(C)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O5/c1-16(2,3)24-15(21)19-11-7-9-17(19,4)14(20)18-10-6-8-13(18)23-12-22-5/h7,9,13H,6,8,10-12H2,1-5H3/t13-,17-/m0/s1
InChIKeyVJTPWUNARKDNNH-GUYCJALGSA-N
XLogP2.12
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-ethoxypyrrolidine-1-carboxylate
CID 11171930
1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate
CID 10707091
tert-butyl (2R)-2-prop-2-enoxypyrrolidine-1-carboxylate
CID 59825158
tert-butyl 2-ethoxyazocane-1-carboxylate
CID 101126041
tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate
CID 169101015
tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;methanol
CID 66592390
tert-butyl 2-methoxypiperidine-1-carboxylate
CID 11424460
tert-butyl 2-butoxypyrrolidine-1-carboxylate
CID 90863874
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11276298
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate (CID 101040687) is tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate is COCO[C@H]1CCCN1C(=O)[C@]1(C)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate?
The InChIKey is VJTPWUNARKDNNH-GUYCJALGSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-16(2,3)24-15(21)19-11-7-9-17(19,4)14(20)18-10-6-8-13(18)23-12-22-5/h7,9,13H,6,8,10-12H2,1-5H3/t13-,17-/m0/s1.
What are the key properties of tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate?
tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 101040687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).