1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol

C17H30N2O2 — CID 10685239

IUPAC1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N/OCC(O)CN1CCCC1)C2
InChIInChI=1S/C17H30N2O2/c1-16(2)13-6-7-17(16,3)15(10-13)18-21-12-14(20)11-19-8-4-5-9-19/h13-14,20H,4-12H2,1-3H3/b18-15+/t13-,14?,17+/m0/s1
InChIKeyKBNLLZZCYNKPJK-SCLKBQFFSA-N
MW294.44 g/mol
LogP2.66
Rot. Bonds5

About 1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol

1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol (PubChem CID 10685239) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
PubChem CID10685239
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N/OCC(O)CN1CCCC1)C2
InChIInChI=1S/C17H30N2O2/c1-16(2)13-6-7-17(16,3)15(10-13)18-21-12-14(20)11-19-8-4-5-9-19/h13-14,20H,4-12H2,1-3H3/b18-15+/t13-,14?,17+/m0/s1
InChIKeyKBNLLZZCYNKPJK-SCLKBQFFSA-N
XLogP2.66
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
The IUPAC name of 1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol (CID 10685239) is 1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol.
What is the SMILES notation for 1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
The canonical SMILES for 1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol is CC1(C)[C@H]2CC[C@]1(C)/C(=N/OCC(O)CN1CCCC1)C2.
What is the InChIKey of 1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
The InChIKey is KBNLLZZCYNKPJK-SCLKBQFFSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-16(2)13-6-7-17(16,3)15(10-13)18-21-12-14(20)11-19-8-4-5-9-19/h13-14,20H,4-12H2,1-3H3/b18-15+/t13-,14?,17+/m0/s1.
What are the key properties of 1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol?
1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol has a molecular weight of 294.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-3-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxypropan-2-ol is sourced from PubChem (CID 10685239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).