(2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine

C25H41NO — CID 10926798

IUPAC(2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine
SMILESCCCCCCCCCCCCC/C=C/[C@@H]1N[C@H]1COCc1ccccc1
InChIInChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(26-24)22-27-21-23-18-15-14-16-19-23/h14-20,24-26H,2-13,21-22H2,1H3/b20-17+/t24-,25-/m0/s1
InChIKeyBSZFHQXKJLWWSK-NCYCSMNGSA-N
MW371.61 g/mol
LogP6.80
Rot. Bonds17

About (2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine

(2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine (PubChem CID 10926798) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is (2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine.

Molecular Properties

Compound Name(2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine
PubChem CID10926798
Molecular FormulaC25H41NO
Molecular Weight371.61 g/mol
Exact Mass371.32
IUPAC Name(2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine
SMILESCCCCCCCCCCCCC/C=C/[C@@H]1N[C@H]1COCc1ccccc1
InChIInChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(26-24)22-27-21-23-18-15-14-16-19-23/h14-20,24-26H,2-13,21-22H2,1H3/b20-17+/t24-,25-/m0/s1
InChIKeyBSZFHQXKJLWWSK-NCYCSMNGSA-N
XLogP6.80
TPSA31.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 10982596
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
undec-4-enoxymethylbenzene
CID 158781580
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 10422041
icos-1-enylperoxymethylbenzene
CID 173446690
[(1R,2R,6S)-2-methoxy-3,3-dimethyl-6-non-1-enylcyclohexyl]methoxymethylbenzene
CID 57274536
nonadec-10-enylbenzene
CID 54264053
dodec-4-enylbenzene
CID 54018856
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
azane;hexoxymethylbenzene
CID 174805489

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine?
The IUPAC name of (2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine (CID 10926798) is (2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine.
What is the SMILES notation for (2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine?
The canonical SMILES for (2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine is CCCCCCCCCCCCC/C=C/[C@@H]1N[C@H]1COCc1ccccc1.
What is the InChIKey of (2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine?
The InChIKey is BSZFHQXKJLWWSK-NCYCSMNGSA-N. The full InChI is InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(26-24)22-27-21-23-18-15-14-16-19-23/h14-20,24-26H,2-13,21-22H2,1H3/b20-17+/t24-,25-/m0/s1.
What are the key properties of (2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine?
(2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine has a molecular weight of 371.61 g/mol, XLogP of 6.80, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine is sourced from PubChem (CID 10926798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).