1-amino-3-cyclopropylpropane-1,3-diol

C6H13NO2 — CID 174886363

IUPAC1-amino-3-cyclopropylpropane-1,3-diol
SMILESNC(O)CC(O)C1CC1
InChIInChI=1S/C6H13NO2/c7-6(9)3-5(8)4-1-2-4/h4-6,8-9H,1-3,7H2
InChIKeySLJYXZMFAWNULI-UHFFFAOYSA-N
MW131.18 g/mol
LogP-0.58
Rot. Bonds3

About 1-amino-3-cyclopropylpropane-1,3-diol

1-amino-3-cyclopropylpropane-1,3-diol (PubChem CID 174886363) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 1-amino-3-cyclopropylpropane-1,3-diol.

Molecular Properties

Compound Name1-amino-3-cyclopropylpropane-1,3-diol
PubChem CID174886363
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name1-amino-3-cyclopropylpropane-1,3-diol
SMILESNC(O)CC(O)C1CC1
InChIInChI=1S/C6H13NO2/c7-6(9)3-5(8)4-1-2-4/h4-6,8-9H,1-3,7H2
InChIKeySLJYXZMFAWNULI-UHFFFAOYSA-N
XLogP-0.58
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-cyclopropylpropane-1,3-diol?
The IUPAC name of 1-amino-3-cyclopropylpropane-1,3-diol (CID 174886363) is 1-amino-3-cyclopropylpropane-1,3-diol.
What is the SMILES notation for 1-amino-3-cyclopropylpropane-1,3-diol?
The canonical SMILES for 1-amino-3-cyclopropylpropane-1,3-diol is NC(O)CC(O)C1CC1.
What is the InChIKey of 1-amino-3-cyclopropylpropane-1,3-diol?
The InChIKey is SLJYXZMFAWNULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c7-6(9)3-5(8)4-1-2-4/h4-6,8-9H,1-3,7H2.
What are the key properties of 1-amino-3-cyclopropylpropane-1,3-diol?
1-amino-3-cyclopropylpropane-1,3-diol has a molecular weight of 131.18 g/mol, XLogP of -0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-cyclopropylpropane-1,3-diol is sourced from PubChem (CID 174886363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).