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

C12H20N2O2 — CID 66399382

IUPACmethyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1ccn(C)c1)C(C)C
InChIInChI=1S/C12H20N2O2/c1-9(2)11(12(15)16-4)13-7-10-5-6-14(3)8-10/h5-6,8-9,11,13H,7H2,1-4H3/t11-/m0/s1
InChIKeyLSZMSWFDLJHYPG-NSHDSACASA-N
MW224.30 g/mol
LogP1.31
Rot. Bonds5

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

methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate (PubChem CID 66399382) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate
PubChem CID66399382
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namemethyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1ccn(C)c1)C(C)C
InChIInChI=1S/C12H20N2O2/c1-9(2)11(12(15)16-4)13-7-10-5-6-14(3)8-10/h5-6,8-9,11,13H,7H2,1-4H3/t11-/m0/s1
InChIKeyLSZMSWFDLJHYPG-NSHDSACASA-N
XLogP1.31
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate
CID 66398421
N,3-dimethyl-2-[(1-methylpyrrol-3-yl)methylamino]butanamide
CID 115868089
(2S)-2-[(1-methylpyrrol-3-yl)methylamino]propanamide
CID 103992330
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
(2R)-N-methyl-2-[(1-methylpyrrol-3-yl)methylamino]propanamide
CID 103872075
1-methoxy-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]pentan-3-amine
CID 115726415
methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate
CID 94358808
2-[(1-methylpyrrol-3-yl)methylamino]-N-propylpropanamide
CID 66397673
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate (CID 66399382) is methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate is COC(=O)[C@@H](NCc1ccn(C)c1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate?
The InChIKey is LSZMSWFDLJHYPG-NSHDSACASA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9(2)11(12(15)16-4)13-7-10-5-6-14(3)8-10/h5-6,8-9,11,13H,7H2,1-4H3/t11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate?
methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate has a molecular weight of 224.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate is sourced from PubChem (CID 66399382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).