(2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol

C23H46N2O2 — CID 68910587

IUPAC(2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol
SMILESCCCCCCCC/C=C\CCCCCCCCNC[C@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21-23(27)22(26)20-25-21/h9-10,21-27H,2-8,11-20H2,1H3/b10-9-/t21-,22+,23-/m1/s1
InChIKeyQFSJXOPSMHWILQ-ZYQXXESGSA-N
MW382.63 g/mol
LogP4.31
Rot. Bonds18

About (2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol

(2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol (PubChem CID 68910587) has the molecular formula C23H46N2O2 and a molecular weight of 382.63 g/mol. Its IUPAC name is (2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol
PubChem CID68910587
Molecular FormulaC23H46N2O2
Molecular Weight382.63 g/mol
Exact Mass382.36
IUPAC Name(2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol
SMILESCCCCCCCC/C=C\CCCCCCCCNC[C@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21-23(27)22(26)20-25-21/h9-10,21-27H,2-8,11-20H2,1H3/b10-9-/t21-,22+,23-/m1/s1
InChIKeyQFSJXOPSMHWILQ-ZYQXXESGSA-N
XLogP4.31
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.63
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol (CID 68910587) is (2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol is CCCCCCCC/C=C\CCCCCCCCNC[C@H]1NC[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol?
The InChIKey is QFSJXOPSMHWILQ-ZYQXXESGSA-N. The full InChI is InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21-23(27)22(26)20-25-21/h9-10,21-27H,2-8,11-20H2,1H3/b10-9-/t21-,22+,23-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol?
(2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol has a molecular weight of 382.63 g/mol, XLogP of 4.31, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[[[(Z)-octadec-9-enyl]amino]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 68910587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).