(3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

C18H20ClFN2O3 — CID 120680435

IUPAC(3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@]12CCC[C@H]1CN(Cc1cc(-c3ccc(F)cc3)no1)C2
InChIInChI=1S/C18H19FN2O3.ClH/c19-14-5-3-12(4-6-14)16-8-15(24-20-16)10-21-9-13-2-1-7-18(13,11-21)17(22)23;/h3-6,8,13H,1-2,7,9-11H2,(H,22,23);1H/t13-,18+;/m0./s1
InChIKeyCRWLLXKFEBSVQQ-UFRBEDTPSA-N
MW366.82 g/mol
LogP3.59
Rot. Bonds4

About (3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

(3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120680435) has the molecular formula C18H20ClFN2O3 and a molecular weight of 366.82 g/mol. Its IUPAC name is (3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120680435
Molecular FormulaC18H20ClFN2O3
Molecular Weight366.82 g/mol
Exact Mass366.11
IUPAC Name(3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@]12CCC[C@H]1CN(Cc1cc(-c3ccc(F)cc3)no1)C2
InChIInChI=1S/C18H19FN2O3.ClH/c19-14-5-3-12(4-6-14)16-8-15(24-20-16)10-21-9-13-2-1-7-18(13,11-21)17(22)23;/h3-6,8,13H,1-2,7,9-11H2,(H,22,23);1H/t13-,18+;/m0./s1
InChIKeyCRWLLXKFEBSVQQ-UFRBEDTPSA-N
XLogP3.59
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(3aS,6aR)-2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680709
(3aS,6aR)-2-[(4-fluoro-2-methylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045321
(3aS,6aR)-2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681148
(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
(3aS,6aR)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680021
(3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680177
(3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045324
(3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680930
(3aS,6aR)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680489
[4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-methylpiperazin-2-yl]methanol
CID 136563170
(3aS,6aR)-2-[[3-(4-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122044908
(3aS,6aR)-2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680239

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120680435) is (3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@]12CCC[C@H]1CN(Cc1cc(-c3ccc(F)cc3)no1)C2.
What is the InChIKey of (3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is CRWLLXKFEBSVQQ-UFRBEDTPSA-N. The full InChI is InChI=1S/C18H19FN2O3.ClH/c19-14-5-3-12(4-6-14)16-8-15(24-20-16)10-21-9-13-2-1-7-18(13,11-21)17(22)23;/h3-6,8,13H,1-2,7,9-11H2,(H,22,23);1H/t13-,18+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 366.82 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120680435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).