methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate

C12H20N2O2 — CID 116960470

IUPACmethyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate
SMILESCNC(c1cc[nH]c1)C(C(=O)OC)C(C)C
InChIInChI=1S/C12H20N2O2/c1-8(2)10(12(15)16-4)11(13-3)9-5-6-14-7-9/h5-8,10-11,13-14H,1-4H3
InChIKeyLVKVXPRZXJRXQG-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.72
Rot. Bonds5

About methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate

methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate (PubChem CID 116960470) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate
PubChem CID116960470
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namemethyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate
SMILESCNC(c1cc[nH]c1)C(C(=O)OC)C(C)C
InChIInChI=1S/C12H20N2O2/c1-8(2)10(12(15)16-4)11(13-3)9-5-6-14-7-9/h5-8,10-11,13-14H,1-4H3
InChIKeyLVKVXPRZXJRXQG-UHFFFAOYSA-N
XLogP1.72
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate
CID 116946090
methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate
CID 116960466
methyl 2-(dimethylamino)-2-(1H-pyrrol-3-yl)acetate
CID 116857108
2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid
CID 116959709
3-amino-N-methyl-3-(1H-pyrrol-3-yl)propanamide
CID 116850660
N'-methyl-2-(1H-pyrrol-3-yl)propanehydrazide
CID 116847036
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 102070939
methoxy(1H-pyrrol-3-yl)methanamine
CID 116947286
methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 55071607
methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate
CID 23234245
tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate
CID 116861272

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate (CID 116960470) is methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate is CNC(c1cc[nH]c1)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate?
The InChIKey is LVKVXPRZXJRXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8(2)10(12(15)16-4)11(13-3)9-5-6-14-7-9/h5-8,10-11,13-14H,1-4H3.
What are the key properties of methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate?
methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate has a molecular weight of 224.30 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate is sourced from PubChem (CID 116960470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).