(2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid

C14H27N3O4 — CID 70009879

IUPAC(2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid
SMILESCO[C@H](C(C)C(=O)NCCN(C)C)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C14H27N3O4/c1-10(13(18)15-7-9-16(2)3)12(21-4)11-6-5-8-17(11)14(19)20/h10-12H,5-9H2,1-4H3,(H,15,18)(H,19,20)/t10?,11-,12+/m0/s1
InChIKeyRAHQMDGSRPHTFA-GLXQMMQGSA-N
MW301.39 g/mol
LogP0.46
Rot. Bonds7

About (2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid (PubChem CID 70009879) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid
PubChem CID70009879
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name(2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid
SMILESCO[C@H](C(C)C(=O)NCCN(C)C)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C14H27N3O4/c1-10(13(18)15-7-9-16(2)3)12(21-4)11-6-5-8-17(11)14(19)20/h10-12H,5-9H2,1-4H3,(H,15,18)(H,19,20)/t10?,11-,12+/m0/s1
InChIKeyRAHQMDGSRPHTFA-GLXQMMQGSA-N
XLogP0.46
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid (CID 70009879) is (2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid is CO[C@H](C(C)C(=O)NCCN(C)C)[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid?
The InChIKey is RAHQMDGSRPHTFA-GLXQMMQGSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-10(13(18)15-7-9-16(2)3)12(21-4)11-6-5-8-17(11)14(19)20/h10-12H,5-9H2,1-4H3,(H,15,18)(H,19,20)/t10?,11-,12+/m0/s1.
What are the key properties of (2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70009879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).