methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate

C24H36N2O4 — CID 14637936

IUPACmethyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate
SMILESCCC[C@](C#N)([C@H](CC)CC(=O)OC)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C24H36N2O4/c1-7-14-24(17-25,19(8-2)15-21(27)28-6)26(5)20-16-29-23(3,4)30-22(20)18-12-10-9-11-13-18/h9-13,19-20,22H,7-8,14-16H2,1-6H3/t19-,20+,22+,24+/m1/s1
InChIKeyPBBVQIMSKNSPTG-RDCABSMISA-N
MW416.56 g/mol
LogP4.46
Rot. Bonds9

About methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate

methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate (PubChem CID 14637936) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate
PubChem CID14637936
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Namemethyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate
SMILESCCC[C@](C#N)([C@H](CC)CC(=O)OC)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C24H36N2O4/c1-7-14-24(17-25,19(8-2)15-21(27)28-6)26(5)20-16-29-23(3,4)30-22(20)18-12-10-9-11-13-18/h9-13,19-20,22H,7-8,14-16H2,1-6H3/t19-,20+,22+,24+/m1/s1
InChIKeyPBBVQIMSKNSPTG-RDCABSMISA-N
XLogP4.46
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate?
The IUPAC name of methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate (CID 14637936) is methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate.
What is the SMILES notation for methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate?
The canonical SMILES for methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate is CCC[C@](C#N)([C@H](CC)CC(=O)OC)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate?
The InChIKey is PBBVQIMSKNSPTG-RDCABSMISA-N. The full InChI is InChI=1S/C24H36N2O4/c1-7-14-24(17-25,19(8-2)15-21(27)28-6)26(5)20-16-29-23(3,4)30-22(20)18-12-10-9-11-13-18/h9-13,19-20,22H,7-8,14-16H2,1-6H3/t19-,20+,22+,24+/m1/s1.
What are the key properties of methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate?
methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate has a molecular weight of 416.56 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate is sourced from PubChem (CID 14637936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).