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

C21H30N2O4 — CID 14637932

IUPACmethyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-methylpentanoate
SMILESCOC(=O)C[C@@H](C)[C@](C)(C#N)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C21H30N2O4/c1-15(12-18(24)25-6)21(4,14-22)23(5)17-13-26-20(2,3)27-19(17)16-10-8-7-9-11-16/h7-11,15,17,19H,12-13H2,1-6H3/t15-,17+,19+,21+/m1/s1
InChIKeyWBICYNSNRGZHGP-UCKNYWNBSA-N
MW374.48 g/mol
LogP3.29
Rot. Bonds6

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

methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-methylpentanoate (PubChem CID 14637932) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 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-methylpentanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-methylpentanoate
PubChem CID14637932
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namemethyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-methylpentanoate
SMILESCOC(=O)C[C@@H](C)[C@](C)(C#N)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C21H30N2O4/c1-15(12-18(24)25-6)21(4,14-22)23(5)17-13-26-20(2,3)27-19(17)16-10-8-7-9-11-16/h7-11,15,17,19H,12-13H2,1-6H3/t15-,17+,19+,21+/m1/s1
InChIKeyWBICYNSNRGZHGP-UCKNYWNBSA-N
XLogP3.29
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.29
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-methylpentanoate?
The IUPAC name of methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-methylpentanoate (CID 14637932) is methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-methylpentanoate.
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-methylpentanoate?
The canonical SMILES for methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-methylpentanoate is COC(=O)C[C@@H](C)[C@](C)(C#N)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-methylpentanoate?
The InChIKey is WBICYNSNRGZHGP-UCKNYWNBSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(12-18(24)25-6)21(4,14-22)23(5)17-13-26-20(2,3)27-19(17)16-10-8-7-9-11-16/h7-11,15,17,19H,12-13H2,1-6H3/t15-,17+,19+,21+/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-methylpentanoate?
methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-methylpentanoate has a molecular weight of 374.48 g/mol, XLogP of 3.29, 6 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-methylpentanoate is sourced from PubChem (CID 14637932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).