(2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine

C16H25N3O — CID 129340538

IUPAC(2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine
SMILESCc1c([C@H]2OCC[C@@H]2NC[C@@H]2CC=CCC2)cnn1C
InChIInChI=1S/C16H25N3O/c1-12-14(11-18-19(12)2)16-15(8-9-20-16)17-10-13-6-4-3-5-7-13/h3-4,11,13,15-17H,5-10H2,1-2H3/t13-,15+,16-/m1/s1
InChIKeyXMXDBSSJEUUFDB-VNQPRFMTSA-N
MW275.40 g/mol
LogP2.50
Rot. Bonds4

About (2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine

(2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine (PubChem CID 129340538) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is (2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine
PubChem CID129340538
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name(2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine
SMILESCc1c([C@H]2OCC[C@@H]2NC[C@@H]2CC=CCC2)cnn1C
InChIInChI=1S/C16H25N3O/c1-12-14(11-18-19(12)2)16-15(8-9-20-16)17-10-13-6-4-3-5-7-13/h3-4,11,13,15-17H,5-10H2,1-2H3/t13-,15+,16-/m1/s1
InChIKeyXMXDBSSJEUUFDB-VNQPRFMTSA-N
XLogP2.50
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine?
The IUPAC name of (2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine (CID 129340538) is (2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine.
What is the SMILES notation for (2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine?
The canonical SMILES for (2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine is Cc1c([C@H]2OCC[C@@H]2NC[C@@H]2CC=CCC2)cnn1C.
What is the InChIKey of (2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine?
The InChIKey is XMXDBSSJEUUFDB-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12-14(11-18-19(12)2)16-15(8-9-20-16)17-10-13-6-4-3-5-7-13/h3-4,11,13,15-17H,5-10H2,1-2H3/t13-,15+,16-/m1/s1.
What are the key properties of (2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine?
(2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine has a molecular weight of 275.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine is sourced from PubChem (CID 129340538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).