(2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C22H30N4O4 — CID 158117600

IUPAC(2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESC=C(C)N1CCC(ONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1
InChIInChI=1S/C22H30N4O4/c1-16(2)24-12-10-19(11-13-24)30-23-21(27)20-9-8-18-14-25(20)22(28)26(18)29-15-17-6-4-3-5-7-17/h3-7,18-20H,1,8-15H2,2H3,(H,23,27)/t18-,20+/m1/s1
InChIKeyLUHQHCZMYPEEKF-QUCCMNQESA-N
MW414.51 g/mol
LogP2.43
Rot. Bonds7

About (2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 158117600) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID158117600
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESC=C(C)N1CCC(ONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1
InChIInChI=1S/C22H30N4O4/c1-16(2)24-12-10-19(11-13-24)30-23-21(27)20-9-8-18-14-25(20)22(28)26(18)29-15-17-6-4-3-5-7-17/h3-7,18-20H,1,8-15H2,2H3,(H,23,27)/t18-,20+/m1/s1
InChIKeyLUHQHCZMYPEEKF-QUCCMNQESA-N
XLogP2.43
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[[(5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 145446552
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
(2S,5R)-N-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 159513179
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
tert-butyl 3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 158449039
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
N-(4-methylcycloheptyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123972828
N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 140620393
tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 161387462

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 158117600) is (2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is C=C(C)N1CCC(ONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1.
What is the InChIKey of (2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is LUHQHCZMYPEEKF-QUCCMNQESA-N. The full InChI is InChI=1S/C22H30N4O4/c1-16(2)24-12-10-19(11-13-24)30-23-21(27)20-9-8-18-14-25(20)22(28)26(18)29-15-17-6-4-3-5-7-17/h3-7,18-20H,1,8-15H2,2H3,(H,23,27)/t18-,20+/m1/s1.
What are the key properties of (2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 158117600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).