methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate

C10H21N3O2 — CID 94964874

IUPACmethyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate
SMILESCOC(=O)[C@@H](N)CCN1CCN(C)CC1
InChIInChI=1S/C10H21N3O2/c1-12-5-7-13(8-6-12)4-3-9(11)10(14)15-2/h9H,3-8,11H2,1-2H3/t9-/m0/s1
InChIKeyMBDFQJHUGJMCAN-VIFPVBQESA-N
MW215.30 g/mol
LogP-0.88
Rot. Bonds4

About methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate

methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate (PubChem CID 94964874) has the molecular formula C10H21N3O2 and a molecular weight of 215.30 g/mol. Its IUPAC name is methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate
PubChem CID94964874
Molecular FormulaC10H21N3O2
Molecular Weight215.30 g/mol
Exact Mass215.16
IUPAC Namemethyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate
SMILESCOC(=O)[C@@H](N)CCN1CCN(C)CC1
InChIInChI=1S/C10H21N3O2/c1-12-5-7-13(8-6-12)4-3-9(11)10(14)15-2/h9H,3-8,11H2,1-2H3/t9-/m0/s1
InChIKeyMBDFQJHUGJMCAN-VIFPVBQESA-N
XLogP-0.88
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate
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methyl 2-amino-4-(8-azaspiro[4.5]decan-8-yl)butanoate
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methyl 2-amino-4-(3-azaspiro[5.5]undecan-3-yl)butanoate
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methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate
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methyl 2-amino-4-(4-methylazepan-1-yl)butanoate
CID 63623785
methyl 2-amino-4-(1-methylpiperidin-4-yl)butanoate
CID 76818290
methyl 2-amino-4-(3-methylpiperidin-1-yl)butanoate
CID 63028190
2-amino-5-(4-methylpiperazin-1-yl)pentanamide
CID 67307542
2-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]hexanamide
CID 54860791
methyl 2-[(4-methylpiperazin-1-yl)methyl]pentanoate
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methyl 2-amino-3-(1-methylpiperidin-4-yl)propanoate
CID 83854817

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate?
The IUPAC name of methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate (CID 94964874) is methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate.
What is the SMILES notation for methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate?
The canonical SMILES for methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate is COC(=O)[C@@H](N)CCN1CCN(C)CC1.
What is the InChIKey of methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate?
The InChIKey is MBDFQJHUGJMCAN-VIFPVBQESA-N. The full InChI is InChI=1S/C10H21N3O2/c1-12-5-7-13(8-6-12)4-3-9(11)10(14)15-2/h9H,3-8,11H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate?
methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate has a molecular weight of 215.30 g/mol, XLogP of -0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate is sourced from PubChem (CID 94964874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).