tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate

C16H21NO4 — CID 11779039

IUPACtert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(C=O)cc2)C1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-9-8-14(10-17)20-13-6-4-12(11-18)5-7-13/h4-7,11,14H,8-10H2,1-3H3/t14-/m0/s1
InChIKeyMEQOYLKEHIWPOZ-AWEZNQCLSA-N
MW291.35 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate (PubChem CID 11779039) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
PubChem CID11779039
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(C=O)cc2)C1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-9-8-14(10-17)20-13-6-4-12(11-18)5-7-13/h4-7,11,14H,8-10H2,1-3H3/t14-/m0/s1
InChIKeyMEQOYLKEHIWPOZ-AWEZNQCLSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.89
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 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
CID 99902919
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde
CID 161200137
tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate
CID 123239038
4-(1-acetylpiperidin-4-yl)oxybenzaldehyde
CID 23087524
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate (CID 11779039) is tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(C=O)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate?
The InChIKey is MEQOYLKEHIWPOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-9-8-14(10-17)20-13-6-4-12(11-18)5-7-13/h4-7,11,14H,8-10H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11779039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).