methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate

C16H23N3O3 — CID 124839911

IUPACmethyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN([C@H](C)C(N)=O)[C@@H](C)C2)cc1
InChIInChI=1S/C16H23N3O3/c1-11-10-18(8-9-19(11)12(2)15(17)20)14-6-4-13(5-7-14)16(21)22-3/h4-7,11-12H,8-10H2,1-3H3,(H2,17,20)/t11-,12+/m0/s1
InChIKeyUZNMTEMCPVSMNC-NWDGAFQWSA-N
MW305.38 g/mol
LogP0.86
Rot. Bonds4

About methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate

methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate (PubChem CID 124839911) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate
PubChem CID124839911
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Namemethyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN([C@H](C)C(N)=O)[C@@H](C)C2)cc1
InChIInChI=1S/C16H23N3O3/c1-11-10-18(8-9-19(11)12(2)15(17)20)14-6-4-13(5-7-14)16(21)22-3/h4-7,11-12H,8-10H2,1-3H3,(H2,17,20)/t11-,12+/m0/s1
InChIKeyUZNMTEMCPVSMNC-NWDGAFQWSA-N
XLogP0.86
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate
CID 98755888
methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
CID 51104012
methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate
CID 51131028
methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
CID 94800587
methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate
CID 71874419
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate
CID 94819887
methyl 4-[(3S)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299207
methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299206
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate
CID 51104066
methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate
CID 120899411

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate (CID 124839911) is methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN([C@H](C)C(N)=O)[C@@H](C)C2)cc1.
What is the InChIKey of methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate?
The InChIKey is UZNMTEMCPVSMNC-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11-10-18(8-9-19(11)12(2)15(17)20)14-6-4-13(5-7-14)16(21)22-3/h4-7,11-12H,8-10H2,1-3H3,(H2,17,20)/t11-,12+/m0/s1.
What are the key properties of methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate?
methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate has a molecular weight of 305.38 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 124839911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).