(1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C25H32N3O8- — CID 160702514

IUPAC(1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(O)C1C(C(=O)N2CCNCC2)[C@@H]2C=C[C@H]1O2.O=C([O-])C1C(C(=O)N2CCCCC2)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H17NO4.C12H16N2O4/c15-12(14-6-2-1-3-7-14)10-8-4-5-9(18-8)11(10)13(16)17;15-11(14-5-3-13-4-6-14)9-7-1-2-8(18-7)10(9)12(16)17/h4-5,8-11H,1-3,6-7H2,(H,16,17);1-2,7-10,13H,3-6H2,(H,16,17)/p-1/t8-,9+,10?,11?;7-,8+,9?,10?/m00/s1
InChIKeyRQUMQGBUNGJARF-UACHFPBZSA-M
MW502.54 g/mol
LogP-1.61
Rot. Bonds4

About (1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 160702514) has the molecular formula C25H32N3O8- and a molecular weight of 502.54 g/mol. Its IUPAC name is (1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID160702514
Molecular FormulaC25H32N3O8-
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Name(1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(O)C1C(C(=O)N2CCNCC2)[C@@H]2C=C[C@H]1O2.O=C([O-])C1C(C(=O)N2CCCCC2)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H17NO4.C12H16N2O4/c15-12(14-6-2-1-3-7-14)10-8-4-5-9(18-8)11(10)13(16)17;15-11(14-5-3-13-4-6-14)9-7-1-2-8(18-7)10(9)12(16)17/h4-5,8-11H,1-3,6-7H2,(H,16,17);1-2,7-10,13H,3-6H2,(H,16,17)/p-1/t8-,9+,10?,11?;7-,8+,9?,10?/m00/s1
InChIKeyRQUMQGBUNGJARF-UACHFPBZSA-M
XLogP-1.61
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,3R,4R)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51410943
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712441
(1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713500
(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
CID 88882136
3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3151273
(1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11888473
3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61405617
(1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100761821
3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11837919
(1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100741908
(1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98135485
(1R,2S,3S,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724328

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 160702514) is (1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(O)C1C(C(=O)N2CCNCC2)[C@@H]2C=C[C@H]1O2.O=C([O-])C1C(C(=O)N2CCCCC2)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RQUMQGBUNGJARF-UACHFPBZSA-M. The full InChI is InChI=1S/C13H17NO4.C12H16N2O4/c15-12(14-6-2-1-3-7-14)10-8-4-5-9(18-8)11(10)13(16)17;15-11(14-5-3-13-4-6-14)9-7-1-2-8(18-7)10(9)12(16)17/h4-5,8-11H,1-3,6-7H2,(H,16,17);1-2,7-10,13H,3-6H2,(H,16,17)/p-1/t8-,9+,10?,11?;7-,8+,9?,10?/m00/s1.
What are the key properties of (1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 502.54 g/mol, XLogP of -1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 160702514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).