methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate

C9H15NO2 — CID 13002703

IUPACmethyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate
SMILESCOC(=O)CN1[C@H](C)C=C[C@H]1C
InChIInChI=1S/C9H15NO2/c1-7-4-5-8(2)10(7)6-9(11)12-3/h4-5,7-8H,6H2,1-3H3/t7-,8-/m1/s1
InChIKeyBAQDEGUEPPIANY-HTQZYQBOSA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds2

About methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate

methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate (PubChem CID 13002703) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate
PubChem CID13002703
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate
SMILESCOC(=O)CN1[C@H](C)C=C[C@H]1C
InChIInChI=1S/C9H15NO2/c1-7-4-5-8(2)10(7)6-9(11)12-3/h4-5,7-8H,6H2,1-3H3/t7-,8-/m1/s1
InChIKeyBAQDEGUEPPIANY-HTQZYQBOSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3,6-dihydro-2H-pyridin-1-yl)acetate
CID 1445447
(S)-ethyl 2-(2H-pyrrol-1(5H)-yl)propanoate
CID 59180256
methyl (2S)-1-acetyl-2,5-dihydropyrrole-2-carboxylate
CID 93498956
methyl 2-[[(E)-but-2-enyl]-methylamino]acetate
CID 11051912
methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide
CID 15311393
Methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)propanoate
CID 135056973
methyl 2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)acetate
CID 130614586
Methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate
CID 13002702
Ethyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)propanoate
CID 13500816
2-(2,5-Dimethyl-2,5-dihydropyrrol-1-yl)acetic acid
CID 20463349
Methyl 1-ethyl-1,2,5,6-tetrahydropyridinecarboxylate
CID 21849994
Methyl [(2R,5S)-2,5-dimethyl-2,5-dihydro-1H-pyrrol-1-yl]acetate
CID 53672145

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate?
The IUPAC name of methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate (CID 13002703) is methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate is COC(=O)CN1[C@H](C)C=C[C@H]1C.
What is the InChIKey of methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate?
The InChIKey is BAQDEGUEPPIANY-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7-4-5-8(2)10(7)6-9(11)12-3/h4-5,7-8H,6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate?
methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate has a molecular weight of 169.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate is sourced from PubChem (CID 13002703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).