(1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C17H22N4O5S — CID 67121301

IUPAC(1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(Nc1ccccc1C1CCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C17H22N4O5S/c22-16-15-14(21(16)27(24,25)26)7-10-20(15)17(23)19-13-4-2-1-3-12(13)11-5-8-18-9-6-11/h1-4,11,14-15,18H,5-10H2,(H,19,23)(H,24,25,26)/t14-,15+/m1/s1
InChIKeyBWJUCNANZUTLEY-CABCVRRESA-N
MW394.45 g/mol
LogP0.77
Rot. Bonds3

About (1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 67121301) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is (1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID67121301
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name(1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(Nc1ccccc1C1CCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C17H22N4O5S/c22-16-15-14(21(16)27(24,25)26)7-10-20(15)17(23)19-13-4-2-1-3-12(13)11-5-8-18-9-6-11/h1-4,11,14-15,18H,5-10H2,(H,19,23)(H,24,25,26)/t14-,15+/m1/s1
InChIKeyBWJUCNANZUTLEY-CABCVRRESA-N
XLogP0.77
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
CID 173071027
(5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 70997789
(1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 67660186
CID 67121309
CID 67121309
2-(2,5-dioxopyrrolidin-1-yl)-N-(2-piperidin-4-ylphenyl)acetamide
CID 18407081
(1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 70017710
N-[2-[(4R)-azepan-4-yl]phenyl]-2-chloroacetamide
CID 124638804
(1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 89276637
9H-fluoren-9-ylmethyl N-(2-piperidin-4-ylphenyl)carbamate
CID 131725247
(1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 87277035
sodium;(1S,5R)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
CID 173246282
(1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 22880225

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 67121301) is (1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(Nc1ccccc1C1CCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is BWJUCNANZUTLEY-CABCVRRESA-N. The full InChI is InChI=1S/C17H22N4O5S/c22-16-15-14(21(16)27(24,25)26)7-10-20(15)17(23)19-13-4-2-1-3-12(13)11-5-8-18-9-6-11/h1-4,11,14-15,18H,5-10H2,(H,19,23)(H,24,25,26)/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 394.45 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 67121301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).