(3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid

C17H22N2O4 — CID 166271036

IUPAC(3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid
SMILESO=C(c1cnc(C2CC2)o1)N1CC[C@]2(C(=O)O)CCCCC[C@H]12
InChIInChI=1S/C17H22N2O4/c20-15(12-10-18-14(23-12)11-5-6-11)19-9-8-17(16(21)22)7-3-1-2-4-13(17)19/h10-11,13H,1-9H2,(H,21,22)/t13-,17+/m0/s1
InChIKeyVKZNZCBHFOOXRC-SUMWQHHRSA-N
MW318.37 g/mol
LogP2.80
Rot. Bonds3

About (3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid

(3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid (PubChem CID 166271036) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid
PubChem CID166271036
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid
SMILESO=C(c1cnc(C2CC2)o1)N1CC[C@]2(C(=O)O)CCCCC[C@H]12
InChIInChI=1S/C17H22N2O4/c20-15(12-10-18-14(23-12)11-5-6-11)19-9-8-17(16(21)22)7-3-1-2-4-13(17)19/h10-11,13H,1-9H2,(H,21,22)/t13-,17+/m0/s1
InChIKeyVKZNZCBHFOOXRC-SUMWQHHRSA-N
XLogP2.80
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aS)-1-(2-methyl-1H-imidazole-5-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
CID 138056839
(3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid
CID 166284741
(3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
CID 99945788
2-(1-ethylpiperidin-3-yl)-1,3-oxazole-5-carboxylic acid
CID 115085637
2-(thiolan-3-yl)-1,3-oxazole-5-carboxylic acid
CID 115021666
cyclononyl-[(2S)-2-(5-cyclononyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methanone
CID 139318083
2-piperidin-2-yl-1,3-oxazole-5-carboxylic acid
CID 83879757
1-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-4-phenylpiperidine-4-carboxylic acid
CID 167909682
(4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135115160
(2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 167865562
7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid
CID 163469121
(4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid
CID 166290739

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid (CID 166271036) is (3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid is O=C(c1cnc(C2CC2)o1)N1CC[C@]2(C(=O)O)CCCCC[C@H]12.
What is the InChIKey of (3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid?
The InChIKey is VKZNZCBHFOOXRC-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-15(12-10-18-14(23-12)11-5-6-11)19-9-8-17(16(21)22)7-3-1-2-4-13(17)19/h10-11,13H,1-9H2,(H,21,22)/t13-,17+/m0/s1.
What are the key properties of (3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid?
(3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 166271036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).