(3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde

C8H17N3O — CID 155783307

IUPAC(3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde
SMILESCNCC[C@@]1(N)CCN(C=O)C1
InChIInChI=1S/C8H17N3O/c1-10-4-2-8(9)3-5-11(6-8)7-12/h7,10H,2-6,9H2,1H3/t8-/m1/s1
InChIKeyGXRAGXYVDHOZFI-MRVPVSSYSA-N
MW171.24 g/mol
LogP-0.84
Rot. Bonds4

About (3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde

(3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde (PubChem CID 155783307) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is (3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde
PubChem CID155783307
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name(3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde
SMILESCNCC[C@@]1(N)CCN(C=O)C1
InChIInChI=1S/C8H17N3O/c1-10-4-2-8(9)3-5-11(6-8)7-12/h7,10H,2-6,9H2,1H3/t8-/m1/s1
InChIKeyGXRAGXYVDHOZFI-MRVPVSSYSA-N
XLogP-0.84
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.84
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 (3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of (3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde (CID 155783307) is (3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for (3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for (3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde is CNCC[C@@]1(N)CCN(C=O)C1.
What is the InChIKey of (3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde?
The InChIKey is GXRAGXYVDHOZFI-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-10-4-2-8(9)3-5-11(6-8)7-12/h7,10H,2-6,9H2,1H3/t8-/m1/s1.
What are the key properties of (3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde?
(3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde has a molecular weight of 171.24 g/mol, XLogP of -0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-[2-(methylamino)ethyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 155783307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).