methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate

C8H12N2O2 — CID 116940134

IUPACmethyl 3-amino-3-(1H-pyrrol-2-yl)propanoate
SMILESCOC(=O)CC(N)c1ccc[nH]1
InChIInChI=1S/C8H12N2O2/c1-12-8(11)5-6(9)7-3-2-4-10-7/h2-4,6,10H,5,9H2,1H3
InChIKeyWRSMALCFYDEWHZ-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.58
Rot. Bonds3

About methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate

methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate (PubChem CID 116940134) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(1H-pyrrol-2-yl)propanoate
PubChem CID116940134
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 3-amino-3-(1H-pyrrol-2-yl)propanoate
SMILESCOC(=O)CC(N)c1ccc[nH]1
InChIInChI=1S/C8H12N2O2/c1-12-8(11)5-6(9)7-3-2-4-10-7/h2-4,6,10H,5,9H2,1H3
InChIKeyWRSMALCFYDEWHZ-UHFFFAOYSA-N
XLogP0.58
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N,N-dimethyl-3-(1H-pyrrol-2-yl)propanamide
CID 116850307
methyl 2-hydroxy-2-(1H-pyrrol-2-yl)acetate
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methyl (3R)-3-amino-3-(1H-indol-7-yl)propanoate
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methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171865398
methyl (3S)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171243191
methyl (3R)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171249924
methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate
CID 171240203
1-(1H-pyrrol-2-yl)ethane-1,2-diamine
CID 55293480
(1S)-1-(1H-pyrrol-2-yl)butan-1-amine
CID 96637438
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid
CID 116957911
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate?
The IUPAC name of methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate (CID 116940134) is methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate.
What is the SMILES notation for methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate?
The canonical SMILES for methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate is COC(=O)CC(N)c1ccc[nH]1.
What is the InChIKey of methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate?
The InChIKey is WRSMALCFYDEWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-12-8(11)5-6(9)7-3-2-4-10-7/h2-4,6,10H,5,9H2,1H3.
What are the key properties of methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate?
methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate has a molecular weight of 168.20 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate is sourced from PubChem (CID 116940134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).