(2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal

C9H17N3O2 — CID 143709825

IUPAC(2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal
SMILESNCC1CCN(C(=O)[C@H](N)C=O)CC1
InChIInChI=1S/C9H17N3O2/c10-5-7-1-3-12(4-2-7)9(14)8(11)6-13/h6-8H,1-5,10-11H2/t8-/m1/s1
InChIKeyKQNVOKRFCJNOOL-MRVPVSSYSA-N
MW199.25 g/mol
LogP-1.29
Rot. Bonds3

About (2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal

(2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal (PubChem CID 143709825) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal
PubChem CID143709825
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name(2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal
SMILESNCC1CCN(C(=O)[C@H](N)C=O)CC1
InChIInChI=1S/C9H17N3O2/c10-5-7-1-3-12(4-2-7)9(14)8(11)6-13/h6-8H,1-5,10-11H2/t8-/m1/s1
InChIKeyKQNVOKRFCJNOOL-MRVPVSSYSA-N
XLogP-1.29
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal?
The IUPAC name of (2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal (CID 143709825) is (2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal.
What is the SMILES notation for (2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal?
The canonical SMILES for (2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal is NCC1CCN(C(=O)[C@H](N)C=O)CC1.
What is the InChIKey of (2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal?
The InChIKey is KQNVOKRFCJNOOL-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H17N3O2/c10-5-7-1-3-12(4-2-7)9(14)8(11)6-13/h6-8H,1-5,10-11H2/t8-/m1/s1.
What are the key properties of (2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal?
(2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal has a molecular weight of 199.25 g/mol, XLogP of -1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropanal is sourced from PubChem (CID 143709825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).