pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate

C18H36N2O2 — CID 59967405

IUPACpentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate
SMILESCCC(CC)OC(=O)[C@H](C(C)CC)N1CC(C)C[C@@H](NC)C1
InChIInChI=1S/C18H36N2O2/c1-7-14(5)17(18(21)22-16(8-2)9-3)20-11-13(4)10-15(12-20)19-6/h13-17,19H,7-12H2,1-6H3/t13?,14?,15-,17+/m1/s1
InChIKeyHTUSNAMMMQCOQE-BOXZVXIZSA-N
MW312.50 g/mol
LogP3.06
Rot. Bonds8

About pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate

pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate (PubChem CID 59967405) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate.

Molecular Properties

Compound Namepentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate
PubChem CID59967405
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Namepentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate
SMILESCCC(CC)OC(=O)[C@H](C(C)CC)N1CC(C)C[C@@H](NC)C1
InChIInChI=1S/C18H36N2O2/c1-7-14(5)17(18(21)22-16(8-2)9-3)20-11-13(4)10-15(12-20)19-6/h13-17,19H,7-12H2,1-6H3/t13?,14?,15-,17+/m1/s1
InChIKeyHTUSNAMMMQCOQE-BOXZVXIZSA-N
XLogP3.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate?
The IUPAC name of pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate (CID 59967405) is pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate.
What is the SMILES notation for pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate?
The canonical SMILES for pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate is CCC(CC)OC(=O)[C@H](C(C)CC)N1CC(C)C[C@@H](NC)C1.
What is the InChIKey of pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate?
The InChIKey is HTUSNAMMMQCOQE-BOXZVXIZSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-7-14(5)17(18(21)22-16(8-2)9-3)20-11-13(4)10-15(12-20)19-6/h13-17,19H,7-12H2,1-6H3/t13?,14?,15-,17+/m1/s1.
What are the key properties of pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate?
pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate has a molecular weight of 312.50 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (2S)-3-methyl-2-[(5R)-3-methyl-5-(methylamino)piperidin-1-yl]pentanoate is sourced from PubChem (CID 59967405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).