(4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde

C17H28FNO — CID 143401945

IUPAC(4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde
SMILESC/C=C\CC/C(F)=C(\C)[C@@H]1CN(C(C)(C)C)CC1C=O
InChIInChI=1S/C17H28FNO/c1-6-7-8-9-16(18)13(2)15-11-19(17(3,4)5)10-14(15)12-20/h6-7,12,14-15H,8-11H2,1-5H3/b7-6-,16-13-/t14?,15-/m0/s1
InChIKeyQGPLZZRTVYCSOH-ZNYBFCDOSA-N
MW281.41 g/mol
LogP4.13
Rot. Bonds5

About (4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde

(4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde (PubChem CID 143401945) has the molecular formula C17H28FNO and a molecular weight of 281.41 g/mol. Its IUPAC name is (4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde
PubChem CID143401945
Molecular FormulaC17H28FNO
Molecular Weight281.41 g/mol
Exact Mass281.22
IUPAC Name(4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde
SMILESC/C=C\CC/C(F)=C(\C)[C@@H]1CN(C(C)(C)C)CC1C=O
InChIInChI=1S/C17H28FNO/c1-6-7-8-9-16(18)13(2)15-11-19(17(3,4)5)10-14(15)12-20/h6-7,12,14-15H,8-11H2,1-5H3/b7-6-,16-13-/t14?,15-/m0/s1
InChIKeyQGPLZZRTVYCSOH-ZNYBFCDOSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde
CID 143394042
2-[1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]acetaldehyde
CID 172351535

Frequently Asked Questions

What is the IUPAC name of (4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde?
The IUPAC name of (4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde (CID 143401945) is (4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde.
What is the SMILES notation for (4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde?
The canonical SMILES for (4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde is C/C=C\CC/C(F)=C(\C)[C@@H]1CN(C(C)(C)C)CC1C=O.
What is the InChIKey of (4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde?
The InChIKey is QGPLZZRTVYCSOH-ZNYBFCDOSA-N. The full InChI is InChI=1S/C17H28FNO/c1-6-7-8-9-16(18)13(2)15-11-19(17(3,4)5)10-14(15)12-20/h6-7,12,14-15H,8-11H2,1-5H3/b7-6-,16-13-/t14?,15-/m0/s1.
What are the key properties of (4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde?
(4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde has a molecular weight of 281.41 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 143401945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).