2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide

C13H23N5O2 — CID 59248741

IUPAC2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide
SMILESNC(=O)C[C@H]1CC2(CC2)[C@@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C13H23N5O2/c14-10(19)6-8-7-13(3-4-13)9(11(20)18-8)2-1-5-17-12(15)16/h8-9H,1-7H2,(H2,14,19)(H,18,20)(H4,15,16,17)/t8-,9-/m0/s1
InChIKeyPNBFAUNFKPYKSQ-IUCAKERBSA-N
MW281.36 g/mol
LogP-0.80
Rot. Bonds6

About 2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide

2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide (PubChem CID 59248741) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide.

Molecular Properties

Compound Name2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide
PubChem CID59248741
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide
SMILESNC(=O)C[C@H]1CC2(CC2)[C@@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C13H23N5O2/c14-10(19)6-8-7-13(3-4-13)9(11(20)18-8)2-1-5-17-12(15)16/h8-9H,1-7H2,(H2,14,19)(H,18,20)(H4,15,16,17)/t8-,9-/m0/s1
InChIKeyPNBFAUNFKPYKSQ-IUCAKERBSA-N
XLogP-0.80
TPSA136.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide?
The IUPAC name of 2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide (CID 59248741) is 2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide.
What is the SMILES notation for 2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide?
The canonical SMILES for 2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide is NC(=O)C[C@H]1CC2(CC2)[C@@H](CCCN=C(N)N)C(=O)N1.
What is the InChIKey of 2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide?
The InChIKey is PNBFAUNFKPYKSQ-IUCAKERBSA-N. The full InChI is InChI=1S/C13H23N5O2/c14-10(19)6-8-7-13(3-4-13)9(11(20)18-8)2-1-5-17-12(15)16/h8-9H,1-7H2,(H2,14,19)(H,18,20)(H4,15,16,17)/t8-,9-/m0/s1.
What are the key properties of 2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide?
2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide has a molecular weight of 281.36 g/mol, XLogP of -0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,8R)-8-[3-(diaminomethylideneamino)propyl]-7-oxo-6-azaspiro[2.5]octan-5-yl]acetamide is sourced from PubChem (CID 59248741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).