tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate

C14H29NO3 — CID 10061126

IUPACtert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate
SMILESCC[C@H](C)[C@H](NC)[C@@H](CC(=O)OC(C)(C)C)OC
InChIInChI=1S/C14H29NO3/c1-8-10(2)13(15-6)11(17-7)9-12(16)18-14(3,4)5/h10-11,13,15H,8-9H2,1-7H3/t10-,11+,13-/m0/s1
InChIKeyVRBFIJCLCNKGGT-LOWVWBTDSA-N
MW259.39 g/mol
LogP2.37
Rot. Bonds7

About tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate

tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate (PubChem CID 10061126) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate
PubChem CID10061126
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Nametert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate
SMILESCC[C@H](C)[C@H](NC)[C@@H](CC(=O)OC(C)(C)C)OC
InChIInChI=1S/C14H29NO3/c1-8-10(2)13(15-6)11(17-7)9-12(16)18-14(3,4)5/h10-11,13,15H,8-9H2,1-7H3/t10-,11+,13-/m0/s1
InChIKeyVRBFIJCLCNKGGT-LOWVWBTDSA-N
XLogP2.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate?
The IUPAC name of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate (CID 10061126) is tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate.
What is the SMILES notation for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate?
The canonical SMILES for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate is CC[C@H](C)[C@H](NC)[C@@H](CC(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate?
The InChIKey is VRBFIJCLCNKGGT-LOWVWBTDSA-N. The full InChI is InChI=1S/C14H29NO3/c1-8-10(2)13(15-6)11(17-7)9-12(16)18-14(3,4)5/h10-11,13,15H,8-9H2,1-7H3/t10-,11+,13-/m0/s1.
What are the key properties of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate?
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate has a molecular weight of 259.39 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate is sourced from PubChem (CID 10061126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).