(3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C17H20N2O5 — CID 137343833

IUPAC(3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(CCn1c(=O)oc3ccccc31)C2
InChIInChI=1S/C17H20N2O5/c20-15(21)17-5-8-23-10-12(17)9-18(11-17)6-7-19-13-3-1-2-4-14(13)24-16(19)22/h1-4,12H,5-11H2,(H,20,21)/t12-,17+/m1/s1
InChIKeyJAKNDFKHSGRWAF-PXAZEXFGSA-N
MW332.36 g/mol
LogP1.02
Rot. Bonds4

About (3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137343833) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137343833
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(CCn1c(=O)oc3ccccc31)C2
InChIInChI=1S/C17H20N2O5/c20-15(21)17-5-8-23-10-12(17)9-18(11-17)6-7-19-13-3-1-2-4-14(13)24-16(19)22/h1-4,12H,5-11H2,(H,20,21)/t12-,17+/m1/s1
InChIKeyJAKNDFKHSGRWAF-PXAZEXFGSA-N
XLogP1.02
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4aS,8aS)-1-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134706915
(3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337034
(3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137344646
3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 77091507
3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one
CID 135117660
(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341835
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[2-(oxolan-3-ylmethylamino)ethyl]-1,3-benzoxazol-2-one
CID 55087543
(3aS,7aS)-2-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628049
(3aS,7aS)-2-(1-benzylpiperidine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627369
(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137334545
1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 81167448

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137343833) is (3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(O)[C@]12CCOC[C@H]1CN(CCn1c(=O)oc3ccccc31)C2.
What is the InChIKey of (3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is JAKNDFKHSGRWAF-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H20N2O5/c20-15(21)17-5-8-23-10-12(17)9-18(11-17)6-7-19-13-3-1-2-4-14(13)24-16(19)22/h1-4,12H,5-11H2,(H,20,21)/t12-,17+/m1/s1.
What are the key properties of (3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137343833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).