2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid

C14H29N3O2 — CID 55128191

IUPAC2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid
SMILESCN(C)CC1CCCN1CCCCC(C)(N)C(=O)O
InChIInChI=1S/C14H29N3O2/c1-14(15,13(18)19)8-4-5-9-17-10-6-7-12(17)11-16(2)3/h12H,4-11,15H2,1-3H3,(H,18,19)
InChIKeyXOCKDLNVBMZWDJ-UHFFFAOYSA-N
MW271.40 g/mol
LogP0.98
Rot. Bonds8

About 2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid

2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid (PubChem CID 55128191) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid.

Molecular Properties

Compound Name2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid
PubChem CID55128191
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Name2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid
SMILESCN(C)CC1CCCN1CCCCC(C)(N)C(=O)O
InChIInChI=1S/C14H29N3O2/c1-14(15,13(18)19)8-4-5-9-17-10-6-7-12(17)11-16(2)3/h12H,4-11,15H2,1-3H3,(H,18,19)
InChIKeyXOCKDLNVBMZWDJ-UHFFFAOYSA-N
XLogP0.98
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid?
The IUPAC name of 2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid (CID 55128191) is 2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid.
What is the SMILES notation for 2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid?
The canonical SMILES for 2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid is CN(C)CC1CCCN1CCCCC(C)(N)C(=O)O.
What is the InChIKey of 2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid?
The InChIKey is XOCKDLNVBMZWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-14(15,13(18)19)8-4-5-9-17-10-6-7-12(17)11-16(2)3/h12H,4-11,15H2,1-3H3,(H,18,19).
What are the key properties of 2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid?
2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid has a molecular weight of 271.40 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylhexanoic acid is sourced from PubChem (CID 55128191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).