methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate

C14H28N2O2 — CID 55176201

IUPACmethyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCCC(CNC(C)C)C1
InChIInChI=1S/C14H28N2O2/c1-12(2)15-10-13-6-4-8-16(11-13)9-5-7-14(17)18-3/h12-13,15H,4-11H2,1-3H3
InChIKeyKTHNHZRNCBRPDM-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.65
Rot. Bonds7

About methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate

methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate (PubChem CID 55176201) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate
PubChem CID55176201
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Namemethyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCCC(CNC(C)C)C1
InChIInChI=1S/C14H28N2O2/c1-12(2)15-10-13-6-4-8-16(11-13)9-5-7-14(17)18-3/h12-13,15H,4-11H2,1-3H3
InChIKeyKTHNHZRNCBRPDM-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate?
The IUPAC name of methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate (CID 55176201) is methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate is COC(=O)CCCN1CCCC(CNC(C)C)C1.
What is the InChIKey of methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate?
The InChIKey is KTHNHZRNCBRPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-12(2)15-10-13-6-4-8-16(11-13)9-5-7-14(17)18-3/h12-13,15H,4-11H2,1-3H3.
What are the key properties of methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate?
methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate has a molecular weight of 256.39 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate is sourced from PubChem (CID 55176201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).