methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate

C12H17NO3 — CID 164884511

IUPACmethyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)n1cccc1C=O
InChIInChI=1S/C12H17NO3/c1-4-9(2)11(12(15)16-3)13-7-5-6-10(13)8-14/h5-9,11H,4H2,1-3H3/t9-,11-/m0/s1
InChIKeyIZMKHAKWSJRMBC-ONGXEEELSA-N
MW223.27 g/mol
LogP2.06
Rot. Bonds5

About methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate

methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate (PubChem CID 164884511) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate
PubChem CID164884511
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)n1cccc1C=O
InChIInChI=1S/C12H17NO3/c1-4-9(2)11(12(15)16-3)13-7-5-6-10(13)8-14/h5-9,11H,4H2,1-3H3/t9-,11-/m0/s1
InChIKeyIZMKHAKWSJRMBC-ONGXEEELSA-N
XLogP2.06
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059389
1-[(2S)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059391
1-[(2R)-1-methoxypropan-2-yl]pyrrole-2-carbaldehyde
CID 141379812
methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate
CID 164884512
prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate
CID 82534060
2-(2-formylpyrrol-1-yl)-3-methyl-N-[(3S)-1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]pentanamide
CID 166429161
1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde
CID 82062159
1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde
CID 40800229
1-(1-cyclopropylethyl)pyrrole-2-carbaldehyde
CID 43533732
2-(2-formylpyrrol-1-yl)-N-propan-2-ylacetamide
CID 66408770
dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate
CID 10777253
methyl (3S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylpentanoate
CID 100939490

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate (CID 164884511) is methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OC)n1cccc1C=O.
What is the InChIKey of methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate?
The InChIKey is IZMKHAKWSJRMBC-ONGXEEELSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-9(2)11(12(15)16-3)13-7-5-6-10(13)8-14/h5-9,11H,4H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate?
methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate has a molecular weight of 223.27 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(2-formylpyrrol-1-yl)-3-methylpentanoate is sourced from PubChem (CID 164884511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).