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

C10H16N2O2 — CID 171240203

IUPACmethyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc[nH]1
InChIInChI=1S/C10H16N2O2/c1-10(2,9(13)14-3)8(11)7-5-4-6-12-7/h4-6,8,12H,11H2,1-3H3/t8-/m1/s1
InChIKeyPBFMSYYNDPGLGN-MRVPVSSYSA-N
MW196.25 g/mol
LogP1.21
Rot. Bonds3

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

methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate (PubChem CID 171240203) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate
PubChem CID171240203
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Namemethyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc[nH]1
InChIInChI=1S/C10H16N2O2/c1-10(2,9(13)14-3)8(11)7-5-4-6-12-7/h4-6,8,12H,11H2,1-3H3/t8-/m1/s1
InChIKeyPBFMSYYNDPGLGN-MRVPVSSYSA-N
XLogP1.21
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl 2-hydroxy-2-(1H-pyrrol-2-yl)acetate
CID 83528987
methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247825
methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate
CID 116940134
methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171865398
(3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propan-1-ol;hydrochloride
CID 171240212
methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
CID 171250123
methyl (3R)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171241452
methyl (3S)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171248172
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936
3,3-dimethyl-1-(1H-pyrrol-2-yl)butane-1,2-diamine
CID 130882676
methyl (3R)-3-amino-3-(2,3-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240511

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate?
The IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate (CID 171240203) is methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate is COC(=O)C(C)(C)[C@H](N)c1ccc[nH]1.
What is the InChIKey of methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate?
The InChIKey is PBFMSYYNDPGLGN-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,9(13)14-3)8(11)7-5-4-6-12-7/h4-6,8,12H,11H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate?
methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate has a molecular weight of 196.25 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate is sourced from PubChem (CID 171240203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).