1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one

C13H23N5O — CID 168655418

IUPAC1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(C[C@H]2CCC[C@@H](CN)C2)C1
InChIInChI=1S/C13H23N5O/c14-6-10-2-1-3-11(4-10)8-18-9-12(5-13(18)19)7-16-17-15/h10-12H,1-9,14H2/t10-,11+,12?/m1/s1
InChIKeyFMMURJNWBFSUHG-UBNQGINQSA-N
MW265.36 g/mol
LogP1.91
Rot. Bonds5

About 1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one

1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one (PubChem CID 168655418) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one
PubChem CID168655418
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(C[C@H]2CCC[C@@H](CN)C2)C1
InChIInChI=1S/C13H23N5O/c14-6-10-2-1-3-11(4-10)8-18-9-12(5-13(18)19)7-16-17-15/h10-12H,1-9,14H2/t10-,11+,12?/m1/s1
InChIKeyFMMURJNWBFSUHG-UBNQGINQSA-N
XLogP1.91
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one?
The IUPAC name of 1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one (CID 168655418) is 1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(C[C@H]2CCC[C@@H](CN)C2)C1.
What is the InChIKey of 1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one?
The InChIKey is FMMURJNWBFSUHG-UBNQGINQSA-N. The full InChI is InChI=1S/C13H23N5O/c14-6-10-2-1-3-11(4-10)8-18-9-12(5-13(18)19)7-16-17-15/h10-12H,1-9,14H2/t10-,11+,12?/m1/s1.
What are the key properties of 1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one?
1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one has a molecular weight of 265.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-4-(azidomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168655418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).