5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid

C13H24N2O3 — CID 175824219

IUPAC5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid
SMILESCC(CCC(NC=O)C(=O)O)N1C[C@@H](C)[C@H](C)C1
InChIInChI=1S/C13H24N2O3/c1-9-6-15(7-10(9)2)11(3)4-5-12(13(17)18)14-8-16/h8-12H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t9-,10-,11?,12?/m1/s1
InChIKeyIALNIEFZNABWEK-QYNFOATHSA-N
MW256.35 g/mol
LogP0.94
Rot. Bonds7

About 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid

5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid (PubChem CID 175824219) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid.

Molecular Properties

Compound Name5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid
PubChem CID175824219
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid
SMILESCC(CCC(NC=O)C(=O)O)N1C[C@@H](C)[C@H](C)C1
InChIInChI=1S/C13H24N2O3/c1-9-6-15(7-10(9)2)11(3)4-5-12(13(17)18)14-8-16/h8-12H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t9-,10-,11?,12?/m1/s1
InChIKeyIALNIEFZNABWEK-QYNFOATHSA-N
XLogP0.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid?
The IUPAC name of 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid (CID 175824219) is 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid.
What is the SMILES notation for 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid?
The canonical SMILES for 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid is CC(CCC(NC=O)C(=O)O)N1C[C@@H](C)[C@H](C)C1.
What is the InChIKey of 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid?
The InChIKey is IALNIEFZNABWEK-QYNFOATHSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9-6-15(7-10(9)2)11(3)4-5-12(13(17)18)14-8-16/h8-12H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t9-,10-,11?,12?/m1/s1.
What are the key properties of 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid?
5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid is sourced from PubChem (CID 175824219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).