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

C25H38N2O4 — CID 14637934

IUPACmethyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate
SMILESCCCC[C@H](CC(=O)OC)[C@@](C#N)(CC)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C25H38N2O4/c1-7-9-15-20(16-22(28)29-6)25(8-2,18-26)27(5)21-17-30-24(3,4)31-23(21)19-13-11-10-12-14-19/h10-14,20-21,23H,7-9,15-17H2,1-6H3/t20-,21+,23+,25+/m1/s1
InChIKeyGZYBXQJVYCKDEG-RLOMUNTMSA-N
MW430.59 g/mol
LogP4.85
Rot. Bonds10

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

methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate (PubChem CID 14637934) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate
PubChem CID14637934
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Namemethyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate
SMILESCCCC[C@H](CC(=O)OC)[C@@](C#N)(CC)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C25H38N2O4/c1-7-9-15-20(16-22(28)29-6)25(8-2,18-26)27(5)21-17-30-24(3,4)31-23(21)19-13-11-10-12-14-19/h10-14,20-21,23H,7-9,15-17H2,1-6H3/t20-,21+,23+,25+/m1/s1
InChIKeyGZYBXQJVYCKDEG-RLOMUNTMSA-N
XLogP4.85
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fenbutrazate
CID 20395
methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate
CID 10793426
2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile
CID 14637920
2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]butanenitrile
CID 14637922
2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]pentanenitrile
CID 14637924
methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-methylpentanoate
CID 14637932
methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate
CID 14637936
tert-butyl 2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]acetate
CID 16127931
tert-butyl (2S,3S)-2-cyano-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-(nitromethyl)-4-phenylmethoxybutanoate
CID 102275536
methyl (3S,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
CID 134924037
methyl (4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
CID 134924525
[(1S,2R)-2-(dimethylamino)-1-phenylpropyl] cyclohexanecarboxylate
CID 166437160

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate?
The IUPAC name of methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate (CID 14637934) is methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate.
What is the SMILES notation for methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate?
The canonical SMILES for methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate is CCCC[C@H](CC(=O)OC)[C@@](C#N)(CC)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate?
The InChIKey is GZYBXQJVYCKDEG-RLOMUNTMSA-N. The full InChI is InChI=1S/C25H38N2O4/c1-7-9-15-20(16-22(28)29-6)25(8-2,18-26)27(5)21-17-30-24(3,4)31-23(21)19-13-11-10-12-14-19/h10-14,20-21,23H,7-9,15-17H2,1-6H3/t20-,21+,23+,25+/m1/s1.
What are the key properties of methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate?
methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate has a molecular weight of 430.59 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate is sourced from PubChem (CID 14637934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).