methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate

C12H23N3O3 — CID 120873006

IUPACmethyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCN(C(=O)[C@@H](C)N)CC1
InChIInChI=1S/C12H23N3O3/c1-9(8-11(16)18-3)14-4-6-15(7-5-14)12(17)10(2)13/h9-10H,4-8,13H2,1-3H3/t9?,10-/m1/s1
InChIKeyFMNNKMLSYRIIDD-QVDQXJPCSA-N
MW257.33 g/mol
LogP-0.57
Rot. Bonds4

About methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate

methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate (PubChem CID 120873006) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate
PubChem CID120873006
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Namemethyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCN(C(=O)[C@@H](C)N)CC1
InChIInChI=1S/C12H23N3O3/c1-9(8-11(16)18-3)14-4-6-15(7-5-14)12(17)10(2)13/h9-10H,4-8,13H2,1-3H3/t9?,10-/m1/s1
InChIKeyFMNNKMLSYRIIDD-QVDQXJPCSA-N
XLogP-0.57
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate;hydrochloride
CID 120873005
methyl (3R)-3-pyrrolidin-1-ylbutanoate
CID 93106309
methyl 2-[4-(2-aminopropanoyl)piperazin-1-yl]acetate
CID 60953142
methyl (3S)-3-piperidin-1-ylbutanoate
CID 93106362
methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
CID 62993471
methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate
CID 120991554
methyl 3-(4-ethyl-4-methylpiperidin-1-yl)butanoate
CID 63158675
ethyl 3-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]butanoate
CID 115537131
2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]propan-1-one
CID 110012464
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 43537360
methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate
CID 99820803
methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate
CID 107405180

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate?
The IUPAC name of methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate (CID 120873006) is methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate?
The canonical SMILES for methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate is COC(=O)CC(C)N1CCN(C(=O)[C@@H](C)N)CC1.
What is the InChIKey of methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate?
The InChIKey is FMNNKMLSYRIIDD-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-9(8-11(16)18-3)14-4-6-15(7-5-14)12(17)10(2)13/h9-10H,4-8,13H2,1-3H3/t9?,10-/m1/s1.
What are the key properties of methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate?
methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate has a molecular weight of 257.33 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 120873006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).