(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine

C43H52N8O8 — CID 160800278

IUPAC(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine
SMILESNOCCc1ccccn1.O=C(NCCCc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C22H26N4O3.C14H16N2O4.C7H10N2O/c27-21(24-14-6-10-18-9-4-5-13-23-18)20-12-11-19-15-25(20)22(28)26(19)29-16-17-7-2-1-3-8-17;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;8-10-6-4-7-3-1-2-5-9-7/h1-5,7-9,13,19-20H,6,10-12,14-16H2,(H,24,27);1-5,11-12H,6-9H2,(H,17,18);1-3,5H,4,6,8H2/t19-,20+;11-,12+;/m11./s1
InChIKeySCZFTEGSIHFNKH-LEMSDPACSA-N
MW808.94 g/mol
LogP4.52
Rot. Bonds15

About (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine

(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine (PubChem CID 160800278) has the molecular formula C43H52N8O8 and a molecular weight of 808.94 g/mol. Its IUPAC name is (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine.

Molecular Properties

Compound Name(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine
PubChem CID160800278
Molecular FormulaC43H52N8O8
Molecular Weight808.94 g/mol
Exact Mass808.39
IUPAC Name(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine
SMILESNOCCc1ccccn1.O=C(NCCCc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C22H26N4O3.C14H16N2O4.C7H10N2O/c27-21(24-14-6-10-18-9-4-5-13-23-18)20-12-11-19-15-25(20)22(28)26(19)29-16-17-7-2-1-3-8-17;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;8-10-6-4-7-3-1-2-5-9-7/h1-5,7-9,13,19-20H,6,10-12,14-16H2,(H,24,27);1-5,11-12H,6-9H2,(H,17,18);1-3,5H,4,6,8H2/t19-,20+;11-,12+;/m11./s1
InChIKeySCZFTEGSIHFNKH-LEMSDPACSA-N
XLogP4.52
TPSA192.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.94
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine?
The IUPAC name of (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine (CID 160800278) is (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine.
What is the SMILES notation for (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine?
The canonical SMILES for (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine is NOCCc1ccccn1.O=C(NCCCc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine?
The InChIKey is SCZFTEGSIHFNKH-LEMSDPACSA-N. The full InChI is InChI=1S/C22H26N4O3.C14H16N2O4.C7H10N2O/c27-21(24-14-6-10-18-9-4-5-13-23-18)20-12-11-19-15-25(20)22(28)26(19)29-16-17-7-2-1-3-8-17;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;8-10-6-4-7-3-1-2-5-9-7/h1-5,7-9,13,19-20H,6,10-12,14-16H2,(H,24,27);1-5,11-12H,6-9H2,(H,17,18);1-3,5H,4,6,8H2/t19-,20+;11-,12+;/m11./s1.
What are the key properties of (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine?
(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine has a molecular weight of 808.94 g/mol, XLogP of 4.52, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;(2S,5R)-7-oxo-6-phenylmethoxy-N-(3-pyridin-2-ylpropyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-(2-pyridin-2-ylethyl)hydroxylamine is sourced from PubChem (CID 160800278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).