tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate

C16H27NO4 — CID 58017286

IUPACtert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(CC2CCOCC2)C1
InChIInChI=1S/C16H27NO4/c1-15(2,3)21-14(19)17-7-6-16(11-17,12-18)10-13-4-8-20-9-5-13/h12-13H,4-11H2,1-3H3
InChIKeyCFLSSKGYTDGVHE-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 58017286) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID58017286
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(CC2CCOCC2)C1
InChIInChI=1S/C16H27NO4/c1-15(2,3)21-14(19)17-7-6-16(11-17,12-18)10-13-4-8-20-9-5-13/h12-13H,4-11H2,1-3H3
InChIKeyCFLSSKGYTDGVHE-UHFFFAOYSA-N
XLogP2.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.63
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

3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid
CID 143697447
tert-butyl (3S)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate
CID 135329993
tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate
CID 140909090
tert-butyl 4-formyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 130743558
tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 59143377
tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 103745414
tert-butyl 4-hydroxy-4-(piperidin-4-ylmethyl)piperidine-1-carboxylate
CID 168999917
tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 59569583
3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103719544
tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 167013141
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 4-(oxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 169160969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate (CID 58017286) is tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C=O)(CC2CCOCC2)C1.
What is the InChIKey of tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is CFLSSKGYTDGVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-15(2,3)21-14(19)17-7-6-16(11-17,12-18)10-13-4-8-20-9-5-13/h12-13H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58017286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).