methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate

C12H23N3O4S — CID 63927438

IUPACmethyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(N)(CN1CCN(S(C)(=O)=O)CC1)C1CC1
InChIInChI=1S/C12H23N3O4S/c1-19-11(16)12(13,10-3-4-10)9-14-5-7-15(8-6-14)20(2,17)18/h10H,3-9,13H2,1-2H3
InChIKeyMVCXBTBDYYYKFH-UHFFFAOYSA-N
MW305.40 g/mol
LogP-1.16
Rot. Bonds5

About methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate

methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate (PubChem CID 63927438) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate
PubChem CID63927438
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Namemethyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(N)(CN1CCN(S(C)(=O)=O)CC1)C1CC1
InChIInChI=1S/C12H23N3O4S/c1-19-11(16)12(13,10-3-4-10)9-14-5-7-15(8-6-14)20(2,17)18/h10H,3-9,13H2,1-2H3
InChIKeyMVCXBTBDYYYKFH-UHFFFAOYSA-N
XLogP-1.16
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
CID 63907282
methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate
CID 65282048
methyl 2-amino-2-cyclopropyl-3-(3-methoxypyrrolidin-1-yl)propanoate
CID 103538014
methyl 2-amino-2-cyclopropyl-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanoate
CID 64583947
methyl 2-amino-2-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoate
CID 63925815
2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-2-amine
CID 63004401
ethyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
CID 63907466
2-amino-3-(4-tert-butylpiperazin-1-yl)-2-cyclopropylpropanoic acid
CID 63909663
2,2-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)propan-1-amine
CID 63004531
methyl 2-amino-2-cyclopropyl-3-[methyl(2-pyrrolidin-1-ylethyl)amino]propanoate
CID 63927657
ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate
CID 63927435
ethyl 2-amino-2-cyclopropyl-3-(3-methylpyrrolidin-1-yl)propanoate
CID 63910147

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate?
The IUPAC name of methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate (CID 63927438) is methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate.
What is the SMILES notation for methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate?
The canonical SMILES for methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate is COC(=O)C(N)(CN1CCN(S(C)(=O)=O)CC1)C1CC1.
What is the InChIKey of methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate?
The InChIKey is MVCXBTBDYYYKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-19-11(16)12(13,10-3-4-10)9-14-5-7-15(8-6-14)20(2,17)18/h10H,3-9,13H2,1-2H3.
What are the key properties of methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate?
methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate has a molecular weight of 305.40 g/mol, XLogP of -1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate is sourced from PubChem (CID 63927438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).