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

C27H36N2O5 — CID 134874911

IUPACmethyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate
SMILESCCCC[C@H](CC(=O)OC)[C@@](C#N)(c1ccco1)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C27H36N2O5/c1-6-7-14-21(17-24(30)31-5)27(19-28,23-15-11-16-32-23)29(4)22-18-33-26(2,3)34-25(22)20-12-9-8-10-13-20/h8-13,15-16,21-22,25H,6-7,14,17-18H2,1-5H3/t21-,22+,25+,27+/m1/s1
InChIKeyOJOFHNAHWYFBAS-SSBQGHHVSA-N
MW468.59 g/mol
LogP5.19
Rot. Bonds10

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

methyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate (PubChem CID 134874911) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is methyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate
PubChem CID134874911
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Namemethyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate
SMILESCCCC[C@H](CC(=O)OC)[C@@](C#N)(c1ccco1)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C27H36N2O5/c1-6-7-14-21(17-24(30)31-5)27(19-28,23-15-11-16-32-23)29(4)22-18-33-26(2,3)34-25(22)20-12-9-8-10-13-20/h8-13,15-16,21-22,25H,6-7,14,17-18H2,1-5H3/t21-,22+,25+,27+/m1/s1
InChIKeyOJOFHNAHWYFBAS-SSBQGHHVSA-N
XLogP5.19
TPSA84.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-methylhexanenitrile
CID 134918767
(2S)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-methylhexanenitrile
CID 134870587
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate
CID 72714260
methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
CID 71088677
(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile
CID 122364102
methyl 3-phenylundecanoate
CID 608715
(4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine
CID 11210772
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
methyl (3S,4R)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
CID 102122701
(4S,5S)-2,2-dimethyl-4-phenyl-N-(trimethylsilylmethyl)-1,3-dioxan-5-amine
CID 15352812
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 12927276
(4R)-2,2-dimethyl-4-phenyl-1,3-dioxolane
CID 11344328

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate?
The IUPAC name of methyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate (CID 134874911) is methyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate.
What is the SMILES notation for methyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate?
The canonical SMILES for methyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate is CCCC[C@H](CC(=O)OC)[C@@](C#N)(c1ccco1)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of methyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate?
The InChIKey is OJOFHNAHWYFBAS-SSBQGHHVSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-6-7-14-21(17-24(30)31-5)27(19-28,23-15-11-16-32-23)29(4)22-18-33-26(2,3)34-25(22)20-12-9-8-10-13-20/h8-13,15-16,21-22,25H,6-7,14,17-18H2,1-5H3/t21-,22+,25+,27+/m1/s1.
What are the key properties of methyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate?
methyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate has a molecular weight of 468.59 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-(furan-2-yl)methyl]heptanoate is sourced from PubChem (CID 134874911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).