phenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate

C20H29NO2 — CID 3039907

IUPACphenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate
SMILESCC[C@@]1(C)C[C@H](C(=O)Oc2ccccc2)[C@@H]2CCCC[C@H]2N1C
InChIInChI=1S/C20H29NO2/c1-4-20(2)14-17(16-12-8-9-13-18(16)21(20)3)19(22)23-15-10-6-5-7-11-15/h5-7,10-11,16-18H,4,8-9,12-14H2,1-3H3/t16-,17-,18+,20-/m0/s1
InChIKeyMLOVDOIAADFLLH-GNBUJSLZSA-N
MW315.46 g/mol
LogP4.27
Rot. Bonds3

About phenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate

phenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate (PubChem CID 3039907) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is phenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate.

Molecular Properties

Compound Namephenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate
PubChem CID3039907
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Namephenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate
SMILESCC[C@@]1(C)C[C@H](C(=O)Oc2ccccc2)[C@@H]2CCCC[C@H]2N1C
InChIInChI=1S/C20H29NO2/c1-4-20(2)14-17(16-12-8-9-13-18(16)21(20)3)19(22)23-15-10-6-5-7-11-15/h5-7,10-11,16-18H,4,8-9,12-14H2,1-3H3/t16-,17-,18+,20-/m0/s1
InChIKeyMLOVDOIAADFLLH-GNBUJSLZSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate?
The IUPAC name of phenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate (CID 3039907) is phenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate.
What is the SMILES notation for phenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate?
The canonical SMILES for phenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate is CC[C@@]1(C)C[C@H](C(=O)Oc2ccccc2)[C@@H]2CCCC[C@H]2N1C.
What is the InChIKey of phenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate?
The InChIKey is MLOVDOIAADFLLH-GNBUJSLZSA-N. The full InChI is InChI=1S/C20H29NO2/c1-4-20(2)14-17(16-12-8-9-13-18(16)21(20)3)19(22)23-15-10-6-5-7-11-15/h5-7,10-11,16-18H,4,8-9,12-14H2,1-3H3/t16-,17-,18+,20-/m0/s1.
What are the key properties of phenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate?
phenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S,4S,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate is sourced from PubChem (CID 3039907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).