(3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol

C14H25NO2 — CID 98220567

IUPAC(3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOC[C@](C)(CCO)NC[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H25NO2/c1-14(5-6-16,10-17-2)15-9-13-8-11-3-4-12(13)7-11/h3-4,11-13,15-16H,5-10H2,1-2H3/t11-,12-,13-,14-/m0/s1
InChIKeyBUCPRTRBEFCLKS-XUXIUFHCSA-N
MW239.36 g/mol
LogP1.58
Rot. Bonds7

About (3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol

(3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol (PubChem CID 98220567) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol
PubChem CID98220567
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol
SMILESCOC[C@](C)(CCO)NC[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H25NO2/c1-14(5-6-16,10-17-2)15-9-13-8-11-3-4-12(13)7-11/h3-4,11-13,15-16H,5-10H2,1-2H3/t11-,12-,13-,14-/m0/s1
InChIKeyBUCPRTRBEFCLKS-XUXIUFHCSA-N
XLogP1.58
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol?
The IUPAC name of (3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol (CID 98220567) is (3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol.
What is the SMILES notation for (3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol?
The canonical SMILES for (3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol is COC[C@](C)(CCO)NC[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol?
The InChIKey is BUCPRTRBEFCLKS-XUXIUFHCSA-N. The full InChI is InChI=1S/C14H25NO2/c1-14(5-6-16,10-17-2)15-9-13-8-11-3-4-12(13)7-11/h3-4,11-13,15-16H,5-10H2,1-2H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of (3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol?
(3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol has a molecular weight of 239.36 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-methoxy-3-methylbutan-1-ol is sourced from PubChem (CID 98220567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).