[(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium

C12H18N4O2P+ — CID 69268771

IUPAC[(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium
SMILESCc1ccc(N[P+](=O)[C@@]2(N)CCCN(N)C2=O)cc1
InChIInChI=1S/C12H18N4O2P/c1-9-3-5-10(6-4-9)15-19(18)12(13)7-2-8-16(14)11(12)17/h3-6H,2,7-8,13-14H2,1H3,(H,15,18)/q+1/t12-/m0/s1
InChIKeyJGRFMHHIKOSCNG-LBPRGKRZSA-N
MW281.28 g/mol
LogP1.30
Rot. Bonds3

About [(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium

[(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium (PubChem CID 69268771) has the molecular formula C12H18N4O2P+ and a molecular weight of 281.28 g/mol. Its IUPAC name is [(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium.

Molecular Properties

Compound Name[(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium
PubChem CID69268771
Molecular FormulaC12H18N4O2P+
Molecular Weight281.28 g/mol
Exact Mass281.12
IUPAC Name[(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium
SMILESCc1ccc(N[P+](=O)[C@@]2(N)CCCN(N)C2=O)cc1
InChIInChI=1S/C12H18N4O2P/c1-9-3-5-10(6-4-9)15-19(18)12(13)7-2-8-16(14)11(12)17/h3-6H,2,7-8,13-14H2,1H3,(H,15,18)/q+1/t12-/m0/s1
InChIKeyJGRFMHHIKOSCNG-LBPRGKRZSA-N
XLogP1.30
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium?
The IUPAC name of [(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium (CID 69268771) is [(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium.
What is the SMILES notation for [(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium?
The canonical SMILES for [(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium is Cc1ccc(N[P+](=O)[C@@]2(N)CCCN(N)C2=O)cc1.
What is the InChIKey of [(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium?
The InChIKey is JGRFMHHIKOSCNG-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18N4O2P/c1-9-3-5-10(6-4-9)15-19(18)12(13)7-2-8-16(14)11(12)17/h3-6H,2,7-8,13-14H2,1H3,(H,15,18)/q+1/t12-/m0/s1.
What are the key properties of [(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium?
[(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium has a molecular weight of 281.28 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,3-diamino-2-oxopiperidin-3-yl]-(4-methylanilino)-oxophosphanium is sourced from PubChem (CID 69268771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).