1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol

C11H22N2O3 — CID 70375087

IUPAC1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol
SMILESC=CCC(O)(CC(O)C(N)O)N1CCCC1
InChIInChI=1S/C11H22N2O3/c1-2-5-11(16,8-9(14)10(12)15)13-6-3-4-7-13/h2,9-10,14-16H,1,3-8,12H2
InChIKeySWAZFXJNGRJACN-UHFFFAOYSA-N
MW230.31 g/mol
LogP-0.62
Rot. Bonds6

About 1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol

1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol (PubChem CID 70375087) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol.

Molecular Properties

Compound Name1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol
PubChem CID70375087
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol
SMILESC=CCC(O)(CC(O)C(N)O)N1CCCC1
InChIInChI=1S/C11H22N2O3/c1-2-5-11(16,8-9(14)10(12)15)13-6-3-4-7-13/h2,9-10,14-16H,1,3-8,12H2
InChIKeySWAZFXJNGRJACN-UHFFFAOYSA-N
XLogP-0.62
TPSA89.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol?
The IUPAC name of 1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol (CID 70375087) is 1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol.
What is the SMILES notation for 1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol?
The canonical SMILES for 1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol is C=CCC(O)(CC(O)C(N)O)N1CCCC1.
What is the InChIKey of 1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol?
The InChIKey is SWAZFXJNGRJACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-2-5-11(16,8-9(14)10(12)15)13-6-3-4-7-13/h2,9-10,14-16H,1,3-8,12H2.
What are the key properties of 1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol?
1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol has a molecular weight of 230.31 g/mol, XLogP of -0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-pyrrolidin-1-ylhept-6-ene-1,2,4-triol is sourced from PubChem (CID 70375087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).