methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate

C11H18N2O2 — CID 116946090

IUPACmethyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(N)c1cc[nH]c1
InChIInChI=1S/C11H18N2O2/c1-7(2)9(11(14)15-3)10(12)8-4-5-13-6-8/h4-7,9-10,13H,12H2,1-3H3
InChIKeyRFDLDFDUUQBUQR-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.46
Rot. Bonds4

About methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate

methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate (PubChem CID 116946090) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate
PubChem CID116946090
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namemethyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(N)c1cc[nH]c1
InChIInChI=1S/C11H18N2O2/c1-7(2)9(11(14)15-3)10(12)8-4-5-13-6-8/h4-7,9-10,13H,12H2,1-3H3
InChIKeyRFDLDFDUUQBUQR-UHFFFAOYSA-N
XLogP1.46
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate
CID 116960470
methyl 2-(dimethylamino)-2-(1H-pyrrol-3-yl)acetate
CID 116857108
methyl 2-[amino-(3-methylphenyl)methyl]-3-methylbutanoate
CID 116946100
2,3-diamino-3-(1H-pyrrol-3-yl)propanoic acid
CID 116942235
3-amino-N-methyl-3-(1H-pyrrol-3-yl)propanamide
CID 116850660
methoxy(1H-pyrrol-3-yl)methanamine
CID 116947286
methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate
CID 23234245
(2R)-2-methoxy-2-(1H-pyrrol-3-yl)acetic acid
CID 170443503
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
N'-methyl-2-(1H-pyrrol-3-yl)propanehydrazide
CID 116847036
methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 55071607
methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate
CID 116946092

Frequently Asked Questions

What is the IUPAC name of methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate (CID 116946090) is methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(N)c1cc[nH]c1.
What is the InChIKey of methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate?
The InChIKey is RFDLDFDUUQBUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-7(2)9(11(14)15-3)10(12)8-4-5-13-6-8/h4-7,9-10,13H,12H2,1-3H3.
What are the key properties of methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate?
methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate has a molecular weight of 210.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino(1H-pyrrol-3-yl)methyl]-3-methylbutanoate is sourced from PubChem (CID 116946090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).