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

C21H29NO4 — CID 126657992

IUPACethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
SMILESCCOC(=O)C1C[C@@H]2CC3(CC[C@H]2N(Cc2ccccc2)C1)OCCO3
InChIInChI=1S/C21H29NO4/c1-2-24-20(23)18-12-17-13-21(25-10-11-26-21)9-8-19(17)22(15-18)14-16-6-4-3-5-7-16/h3-7,17-19H,2,8-15H2,1H3/t17-,18?,19-/m1/s1
InChIKeyPPVUWQPKJIJTIB-ZYYFHIKCSA-N
MW359.47 g/mol
LogP2.98
Rot. Bonds4

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

ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate (PubChem CID 126657992) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
PubChem CID126657992
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nameethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
SMILESCCOC(=O)C1C[C@@H]2CC3(CC[C@H]2N(Cc2ccccc2)C1)OCCO3
InChIInChI=1S/C21H29NO4/c1-2-24-20(23)18-12-17-13-21(25-10-11-26-21)9-8-19(17)22(15-18)14-16-6-4-3-5-7-16/h3-7,17-19H,2,8-15H2,1H3/t17-,18?,19-/m1/s1
InChIKeyPPVUWQPKJIJTIB-ZYYFHIKCSA-N
XLogP2.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
1-(1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl)ethanone
CID 118488840
ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624702
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
ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 71537980
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 (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate
CID 129410416
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635

Frequently Asked Questions

What is the IUPAC name of ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate?
The IUPAC name of 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) is ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate.
What is the SMILES notation for ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate?
The canonical SMILES for ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate is CCOC(=O)C1C[C@@H]2CC3(CC[C@H]2N(Cc2ccccc2)C1)OCCO3.
What is the InChIKey of ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate?
The InChIKey is PPVUWQPKJIJTIB-ZYYFHIKCSA-N. The full InChI is InChI=1S/C21H29NO4/c1-2-24-20(23)18-12-17-13-21(25-10-11-26-21)9-8-19(17)22(15-18)14-16-6-4-3-5-7-16/h3-7,17-19H,2,8-15H2,1H3/t17-,18?,19-/m1/s1.
What are the key properties of ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate?
ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate is sourced from PubChem (CID 126657992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).