trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid

C13H18N2O4 — CID 129466723

IUPACtrans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C(=O)[C@@H]1CC[C@H]1C(=O)O
InChIInChI=1S/C13H18N2O4/c16-11-5-7-1-2-8(6-14-11)15(7)12(17)9-3-4-10(9)13(18)19/h7-10H,1-6H2,(H,14,16)(H,18,19)/t7-,8+,9-,10-/m1/s1
InChIKeyUVUYIGQUHIRZOQ-UTINFBMNSA-N
MW266.30 g/mol
LogP-0.02
Rot. Bonds2

About trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid

trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 129466723) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID129466723
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nametrans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C(=O)[C@@H]1CC[C@H]1C(=O)O
InChIInChI=1S/C13H18N2O4/c16-11-5-7-1-2-8(6-14-11)15(7)12(17)9-3-4-10(9)13(18)19/h7-10H,1-6H2,(H,14,16)(H,18,19)/t7-,8+,9-,10-/m1/s1
InChIKeyUVUYIGQUHIRZOQ-UTINFBMNSA-N
XLogP-0.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride
CID 119335990
9-[(2R)-2-aminopropanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 119335995
9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 119805382
(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 55252779
(1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 133139082
(1S,6R)-10-cyclopropyl-3,10-diazabicyclo[4.3.1]decan-4-one
CID 51893373
(1R,6S)-9-propyl-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 51893383
cis-(1S,2R)-2-[(5-oxopyrrolidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 106184592
(1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 50958022
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 124710287
N-methyl-3-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)-N-phenylbenzamide
CID 127405935

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid (CID 129466723) is trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid is O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)[C@@H]1CC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is UVUYIGQUHIRZOQ-UTINFBMNSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-11-5-7-1-2-8(6-14-11)15(7)12(17)9-3-4-10(9)13(18)19/h7-10H,1-6H2,(H,14,16)(H,18,19)/t7-,8+,9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid?
trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 129466723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).