[1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium

C17H24N4O5P+ — CID 86599773

IUPAC[1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium
SMILESCCCC(=O)N[P+](=O)C1(NC(=O)OCc2ccccc2)CCCN(N)C1=O
InChIInChI=1S/C17H23N4O5P/c1-2-7-14(22)20-27(25)17(10-6-11-21(18)15(17)23)19-16(24)26-12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12,18H2,1H3,(H-,19,20,22,24,25)/p+1
InChIKeyNDHWXPDYDAKRIF-UHFFFAOYSA-O
MW395.38 g/mol
LogP1.76
Rot. Bonds7

About [1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium

[1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium (PubChem CID 86599773) has the molecular formula C17H24N4O5P+ and a molecular weight of 395.38 g/mol. Its IUPAC name is [1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium.

Molecular Properties

Compound Name[1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium
PubChem CID86599773
Molecular FormulaC17H24N4O5P+
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name[1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium
SMILESCCCC(=O)N[P+](=O)C1(NC(=O)OCc2ccccc2)CCCN(N)C1=O
InChIInChI=1S/C17H23N4O5P/c1-2-7-14(22)20-27(25)17(10-6-11-21(18)15(17)23)19-16(24)26-12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12,18H2,1H3,(H-,19,20,22,24,25)/p+1
InChIKeyNDHWXPDYDAKRIF-UHFFFAOYSA-O
XLogP1.76
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium?
The IUPAC name of [1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium (CID 86599773) is [1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium.
What is the SMILES notation for [1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium?
The canonical SMILES for [1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium is CCCC(=O)N[P+](=O)C1(NC(=O)OCc2ccccc2)CCCN(N)C1=O.
What is the InChIKey of [1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium?
The InChIKey is NDHWXPDYDAKRIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N4O5P/c1-2-7-14(22)20-27(25)17(10-6-11-21(18)15(17)23)19-16(24)26-12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12,18H2,1H3,(H-,19,20,22,24,25)/p+1.
What are the key properties of [1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium?
[1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium has a molecular weight of 395.38 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-3-yl]-(butanoylamino)-oxophosphanium is sourced from PubChem (CID 86599773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).