(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid

C19H25NO4 — CID 118430751

IUPAC(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]2CC3(CC[C@H]2N(Cc2ccccc2)C1)OCCO3
InChIInChI=1S/C19H25NO4/c21-18(22)16-10-15-11-19(23-8-9-24-19)7-6-17(15)20(13-16)12-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2,(H,21,22)/t15-,16+,17-/m1/s1
InChIKeyWVYZSMCIZSEXLV-IXDOHACOSA-N
MW331.41 g/mol
LogP2.50
Rot. Bonds3

About (3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid

(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid (PubChem CID 118430751) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid.

Molecular Properties

Compound Name(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid
PubChem CID118430751
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]2CC3(CC[C@H]2N(Cc2ccccc2)C1)OCCO3
InChIInChI=1S/C19H25NO4/c21-18(22)16-10-15-11-19(23-8-9-24-19)7-6-17(15)20(13-16)12-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2,(H,21,22)/t15-,16+,17-/m1/s1
InChIKeyWVYZSMCIZSEXLV-IXDOHACOSA-N
XLogP2.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid with MolForge

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Related Compounds

1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone
CID 118488840
ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
CID 126657992
3-[(3'S,4'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
CID 144644570
3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
CID 90224165
2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide
CID 148884473
ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624702
5-benzyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 67355077
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 98071497
(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 56972812
1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid
CID 82380236
1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea
CID 90224230
(3'R,4'aR)-1'-methyl-N-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxamide
CID 163936497

Frequently Asked Questions

What is the IUPAC name of (3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid?
The IUPAC name of (3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid (CID 118430751) is (3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid.
What is the SMILES notation for (3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid?
The canonical SMILES for (3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid is O=C(O)[C@H]1C[C@@H]2CC3(CC[C@H]2N(Cc2ccccc2)C1)OCCO3.
What is the InChIKey of (3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid?
The InChIKey is WVYZSMCIZSEXLV-IXDOHACOSA-N. The full InChI is InChI=1S/C19H25NO4/c21-18(22)16-10-15-11-19(23-8-9-24-19)7-6-17(15)20(13-16)12-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2,(H,21,22)/t15-,16+,17-/m1/s1.
What are the key properties of (3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid?
(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylic acid is sourced from PubChem (CID 118430751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).