(2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde

C16H25NO — CID 89067384

IUPAC(2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde
SMILESC/C=C\C=C(\C[C@@H]1CN[C@H](C=O)C1)C1CCC1C
InChIInChI=1S/C16H25NO/c1-3-4-5-14(16-7-6-12(16)2)8-13-9-15(11-18)17-10-13/h3-5,11-13,15-17H,6-10H2,1-2H3/b4-3-,14-5-/t12?,13-,15-,16?/m0/s1
InChIKeyBFXIFSMPTYSECR-VPHYIWGBSA-N
MW247.38 g/mol
LogP3.10
Rot. Bonds5

About (2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde

(2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde (PubChem CID 89067384) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde
PubChem CID89067384
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde
SMILESC/C=C\C=C(\C[C@@H]1CN[C@H](C=O)C1)C1CCC1C
InChIInChI=1S/C16H25NO/c1-3-4-5-14(16-7-6-12(16)2)8-13-9-15(11-18)17-10-13/h3-5,11-13,15-17H,6-10H2,1-2H3/b4-3-,14-5-/t12?,13-,15-,16?/m0/s1
InChIKeyBFXIFSMPTYSECR-VPHYIWGBSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde (CID 89067384) is (2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde is C/C=C\C=C(\C[C@@H]1CN[C@H](C=O)C1)C1CCC1C.
What is the InChIKey of (2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde?
The InChIKey is BFXIFSMPTYSECR-VPHYIWGBSA-N. The full InChI is InChI=1S/C16H25NO/c1-3-4-5-14(16-7-6-12(16)2)8-13-9-15(11-18)17-10-13/h3-5,11-13,15-17H,6-10H2,1-2H3/b4-3-,14-5-/t12?,13-,15-,16?/m0/s1.
What are the key properties of (2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde?
(2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde has a molecular weight of 247.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 89067384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).