pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate

C12H25NO3 — CID 126726075

IUPACpentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate
SMILESCCCC(C)OC(=O)CCOC(C)CCN
InChIInChI=1S/C12H25NO3/c1-4-5-11(3)16-12(14)7-9-15-10(2)6-8-13/h10-11H,4-9,13H2,1-3H3
InChIKeyHIPFAWUJCABCJD-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.86
Rot. Bonds9

About pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate

pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate (PubChem CID 126726075) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate.

Molecular Properties

Compound Namepentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate
PubChem CID126726075
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Namepentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate
SMILESCCCC(C)OC(=O)CCOC(C)CCN
InChIInChI=1S/C12H25NO3/c1-4-5-11(3)16-12(14)7-9-15-10(2)6-8-13/h10-11H,4-9,13H2,1-3H3
InChIKeyHIPFAWUJCABCJD-UHFFFAOYSA-N
XLogP1.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

pentan-2-yl 6-aminohexanoate
CID 102982561
4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate
CID 121429264
pentan-2-yl (2S)-4-amino-2-hydroxybutanoate
CID 107837685
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate
CID 91701929
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
decan-2-yl 8-aminooctanoate
CID 15889565
undecan-2-yl 6-aminohexanoate
CID 11324717
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
pentan-2-yl 4-(methylamino)butanoate
CID 102982621
2-pentan-2-yloxyethyl 3-oxobutanoate
CID 59193436

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate?
The IUPAC name of pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate (CID 126726075) is pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate.
What is the SMILES notation for pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate?
The canonical SMILES for pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate is CCCC(C)OC(=O)CCOC(C)CCN.
What is the InChIKey of pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate?
The InChIKey is HIPFAWUJCABCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-4-5-11(3)16-12(14)7-9-15-10(2)6-8-13/h10-11H,4-9,13H2,1-3H3.
What are the key properties of pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate?
pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate has a molecular weight of 231.34 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate is sourced from PubChem (CID 126726075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).