tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate

C13H23NO4 — CID 140909090

IUPACtert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate
SMILESCCOC[C@@]1(C=O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-17-10-13(9-15)6-7-14(8-13)11(16)18-12(2,3)4/h9H,5-8,10H2,1-4H3/t13-/m0/s1
InChIKeyCKAPNPNLDLPKMH-ZDUSSCGKSA-N
MW257.33 g/mol
LogP1.85
Rot. Bonds4

About tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate

tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate (PubChem CID 140909090) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate
PubChem CID140909090
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate
SMILESCCOC[C@@]1(C=O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-17-10-13(9-15)6-7-14(8-13)11(16)18-12(2,3)4/h9H,5-8,10H2,1-4H3/t13-/m0/s1
InChIKeyCKAPNPNLDLPKMH-ZDUSSCGKSA-N
XLogP1.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate
CID 135329993
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
tert-butyl 4-formyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 130743558
tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate
CID 58017286
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 4-formyl-4-propoxypiperidine-1-carboxylate
CID 165494987
tert-butyl 3-(2-ethoxyethoxy)-3-methylpiperidine-1-carboxylate
CID 83207371
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
CID 130067975
3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103719544
tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol
CID 156848744
tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 91293253

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate (CID 140909090) is tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate is CCOC[C@@]1(C=O)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate?
The InChIKey is CKAPNPNLDLPKMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-17-10-13(9-15)6-7-14(8-13)11(16)18-12(2,3)4/h9H,5-8,10H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 140909090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).