methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate

C13H22N2O2 — CID 95972101

IUPACmethyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate
SMILESCC[C@@](C)(CC(=O)OC)NCc1cccn1C
InChIInChI=1S/C13H22N2O2/c1-5-13(2,9-12(16)17-4)14-10-11-7-6-8-15(11)3/h6-8,14H,5,9-10H2,1-4H3/t13-/m0/s1
InChIKeyDPUUWNIDSLGAPY-ZDUSSCGKSA-N
MW238.33 g/mol
LogP1.85
Rot. Bonds6

About methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate

methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate (PubChem CID 95972101) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate
PubChem CID95972101
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namemethyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate
SMILESCC[C@@](C)(CC(=O)OC)NCc1cccn1C
InChIInChI=1S/C13H22N2O2/c1-5-13(2,9-12(16)17-4)14-10-11-7-6-8-15(11)3/h6-8,14H,5,9-10H2,1-4H3/t13-/m0/s1
InChIKeyDPUUWNIDSLGAPY-ZDUSSCGKSA-N
XLogP1.85
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate?
The IUPAC name of methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate (CID 95972101) is methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate.
What is the SMILES notation for methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate?
The canonical SMILES for methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate is CC[C@@](C)(CC(=O)OC)NCc1cccn1C.
What is the InChIKey of methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate?
The InChIKey is DPUUWNIDSLGAPY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-13(2,9-12(16)17-4)14-10-11-7-6-8-15(11)3/h6-8,14H,5,9-10H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate?
methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate has a molecular weight of 238.33 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate is sourced from PubChem (CID 95972101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).